NAV

RU84687

Identification

Generic Name
RU84687
DrugBank Accession Number
DB01678
Background

RU84687 is a subnanomolar and Src SH2 selective binder.

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 607.5907
Monoisotopic: 607.208351591
Chemical Formula
C31H34N3O8P
Synonyms
  • N-acetyl-N-[1-(1,1'-biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]-3-formyl-O-phosphonotyrosinamide
External IDs
  • RU84687
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UProto-oncogene tyrosine-protein kinase SrcNot AvailableHumans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Dipeptides
Alternative Parents
Phenylalanine and derivatives / N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Biphenyls and derivatives / Phenyl phosphates / Amphetamines and derivatives / Phenoxy compounds / Benzaldehydes / Benzoyl derivatives / Caprolactams
show 9 more
Substituents
Acetamide / Aldehyde / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Amphetamine or derivatives / Aromatic heteromonocyclic compound / Aryl phosphate / Aryl phosphomonoester / Aryl-aldehyde
show 29 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
  • Humans and other mammals

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
SAFPHFWYRLLBFO-NSOVKSMOSA-N
InChI
InChI=1S/C31H34N3O8P/c1-21(36)32-28(18-23-12-15-29(26(17-23)20-35)42-43(39,40)41)30(37)33-27-9-5-6-16-34(31(27)38)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,27-28H,5-6,9,16,18-19H2,1H3,(H,32,36)(H,33,37)(H2,39,40,41)/t27-,28-/m0/s1
IUPAC Name
{4-[(2S)-2-{[(3S)-1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]-2-formylphenoxy}phosphonic acid
SMILES
CC(=O)N[C@@H](CC1=CC=C(OP(O)(O)=O)C(C=O)=C1)C(=O)N[C@H]1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O

References

General References
Not Available
PubChem Compound
5287544
PubChem Substance
46507550
ChemSpider
4449899
BindingDB
14691
ChEMBL
CHEMBL78455
ZINC
ZINC000003979519
PDBe Ligand
687
PDB Entries
1o45

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.000744 mg/mLALOGPS
logP2.34ALOGPS
logP2.62Chemaxon
logS-5.9ALOGPS
pKa (Strongest Acidic)1.75Chemaxon
pKa (Strongest Basic)-1.9Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area162.34 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity160.05 m3·mol-1Chemaxon
Polarizability61.86 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.7766
Blood Brain Barrier+0.5323
Caco-2 permeable-0.6651
P-glycoprotein substrateSubstrate0.8973
P-glycoprotein inhibitor INon-inhibitor0.5667
P-glycoprotein inhibitor IINon-inhibitor0.8284
Renal organic cation transporterNon-inhibitor0.859
CYP450 2C9 substrateNon-substrate0.6555
CYP450 2D6 substrateNon-substrate0.7884
CYP450 3A4 substrateSubstrate0.572
CYP450 1A2 substrateNon-inhibitor0.8452
CYP450 2C9 inhibitorNon-inhibitor0.7337
CYP450 2D6 inhibitorNon-inhibitor0.8567
CYP450 2C19 inhibitorNon-inhibitor0.6913
CYP450 3A4 inhibitorInhibitor0.6037
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9071
Ames testNon AMES toxic0.6465
CarcinogenicityNon-carcinogens0.8358
BiodegradationNot ready biodegradable0.9389
Rat acute toxicity2.6191 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8258
hERG inhibition (predictor II)Inhibitor0.8417
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0292-0070092000-d6ff31784dd398cc5b29
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000010000-5c9524f5589a2d271929
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-42e43f7148e4d33025c9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00lr-0271191000-62c5dcb748f06266e840
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-8bbee710087370c196c4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00li-0940240000-e9aa2dcf69f9e6f6a802
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-220.83372
predicted
DeepCCS 1.0 (2019)
[M+H]+222.65862
predicted
DeepCCS 1.0 (2019)
[M+Na]+228.26442
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Proto-oncogene tyrosine-protein kinase Src
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Sh3/sh2 adaptor activity
Specific Function
Non-receptor protein tyrosine kinase which is activated following engagement of many different classes of cellular receptors including immune response receptors, integrins and other adhesion recept...
Gene Name
SRC
Uniprot ID
P12931
Uniprot Name
Proto-oncogene tyrosine-protein kinase Src
Molecular Weight
59834.295 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51