RU78300

Identification

Generic Name
RU78300
DrugBank Accession Number
DB03306
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 232.1272
Monoisotopic: 232.013674532
Chemical Formula
C8H9O6P
Synonyms
Not Available

Pharmacology

Indication

Not Available

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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
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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 phenyl phosphates. These are aromatic organooxygen compounds containing a phosphate group, which is O-esterified with a phenyl group.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Organic phosphoric acids and derivatives
Sub Class
Phosphate esters
Direct Parent
Phenyl phosphates
Alternative Parents
Phenoxy compounds / Methoxybenzenes / Benzoyl derivatives / Benzaldehydes / Anisoles / Alkyl aryl ethers / Organic oxides / Hydrocarbon derivatives
Substituents
Aldehyde / Alkyl aryl ether / Anisole / Aromatic homomonocyclic compound / Aryl-aldehyde / Benzaldehyde / Benzenoid / Benzoyl / Ether / Hydrocarbon derivative
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
CGEZBCISRKFHLZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H9O6P/c1-13-7-4-2-3-6(5-9)8(7)14-15(10,11)12/h2-5H,1H3,(H2,10,11,12)
IUPAC Name
(2-formyl-6-methoxyphenoxy)phosphonic acid
SMILES
COC1=CC=CC(C=O)=C1OP(O)(O)=O

References

General References
Not Available
PubChem Compound
5287488
PubChem Substance
46506894
ChemSpider
4449856
BindingDB
14679
ChEMBL
CHEMBL25186
ZINC
ZINC000012503432
PDBe Ligand
300
PDB Entries
1o41

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 Solubility3.87 mg/mLALOGPS
logP-0.02ALOGPS
logP0.57Chemaxon
logS-1.8ALOGPS
pKa (Strongest Acidic)1.59Chemaxon
pKa (Strongest Basic)-4.9Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area93.06 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity51.96 m3·mol-1Chemaxon
Polarizability19.1 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.5809
Blood Brain Barrier+0.8353
Caco-2 permeable-0.587
P-glycoprotein substrateNon-substrate0.6195
P-glycoprotein inhibitor INon-inhibitor0.8223
P-glycoprotein inhibitor IINon-inhibitor0.9501
Renal organic cation transporterNon-inhibitor0.9236
CYP450 2C9 substrateNon-substrate0.7302
CYP450 2D6 substrateNon-substrate0.8385
CYP450 3A4 substrateNon-substrate0.5961
CYP450 1A2 substrateNon-inhibitor0.8115
CYP450 2C9 inhibitorNon-inhibitor0.8536
CYP450 2D6 inhibitorNon-inhibitor0.9222
CYP450 2C19 inhibitorNon-inhibitor0.7914
CYP450 3A4 inhibitorNon-inhibitor0.9715
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9577
Ames testNon AMES toxic0.8424
CarcinogenicityNon-carcinogens0.7471
BiodegradationNot ready biodegradable0.664
Rat acute toxicity2.5136 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9221
hERG inhibition (predictor II)Non-inhibitor0.9165
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0udi-6950000000-0ed40496d1629943b6bf
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-2090000000-ec8ee96a7a2d13e64f68
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-ca30e71e114ea6673088
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-2900000000-00725dc9b2da53dbf28a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-311a84cf7c23e2518da6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0l6r-7900000000-78573521421426bb2d63
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-091d25542a70e7980f3d
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-134.73921
predicted
DeepCCS 1.0 (2019)
[M+H]+138.12715
predicted
DeepCCS 1.0 (2019)
[M+Na]+147.03758
predicted
DeepCCS 1.0 (2019)

Targets

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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 16:52