NAV

1-{7-cyclohexyl-6-[4-(4-methylpiperazin-1-yl)benzyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}methanamine

Identification

Generic Name
1-{7-cyclohexyl-6-[4-(4-methylpiperazin-1-yl)benzyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}methanamine
DrugBank Accession Number
DB07563
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 418.5777
Monoisotopic: 418.284495118
Chemical Formula
C25H34N6
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCathepsin KNot 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 phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazinanes
Sub Class
Piperazines
Direct Parent
Phenylpiperazines
Alternative Parents
N-arylpiperazines / Pyrrolo[2,3-d]pyrimidines / Dialkylarylamines / Aniline and substituted anilines / N-methylpiperazines / Aralkylamines / Substituted pyrroles / Pyrimidines and pyrimidine derivatives / Heteroaromatic compounds / Trialkylamines
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Substituents
Amine / Aniline or substituted anilines / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Dialkylarylamine / Heteroaromatic compound / Hydrocarbon derivative / Monocyclic benzene moiety
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
GCJSOJRPNOWSEH-UHFFFAOYSA-N
InChI
InChI=1S/C25H34N6/c1-29-11-13-30(14-12-29)21-9-7-19(8-10-21)15-23-16-20-18-27-24(17-26)28-25(20)31(23)22-5-3-2-4-6-22/h7-10,16,18,22H,2-6,11-15,17,26H2,1H3
IUPAC Name
1-(7-cyclohexyl-6-{[4-(4-methylpiperazin-1-yl)phenyl]methyl}-7H-pyrrolo[2,3-d]pyrimidin-2-yl)methanamine
SMILES
CN1CCN(CC1)C1=CC=C(CC2=CC3=CN=C(CN)N=C3N2C2CCCCC2)C=C1

References

General References
Not Available
PubChem Compound
46937081
PubChem Substance
99444034
ChemSpider
22376815
ZINC
ZINC000016052509
PDBe Ligand
CKE
PDB Entries
2r6n

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 Solubility0.0442 mg/mLALOGPS
logP4.04ALOGPS
logP3.89Chemaxon
logS-4ALOGPS
pKa (Strongest Basic)8.08Chemaxon
Physiological Charge2Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area63.21 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity127.9 m3·mol-1Chemaxon
Polarizability49.33 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9538
Caco-2 permeable+0.5726
P-glycoprotein substrateSubstrate0.7501
P-glycoprotein inhibitor INon-inhibitor0.6273
P-glycoprotein inhibitor IIInhibitor0.6221
Renal organic cation transporterInhibitor0.7289
CYP450 2C9 substrateNon-substrate0.8185
CYP450 2D6 substrateNon-substrate0.5464
CYP450 3A4 substrateNon-substrate0.5146
CYP450 1A2 substrateInhibitor0.725
CYP450 2C9 inhibitorNon-inhibitor0.8893
CYP450 2D6 inhibitorInhibitor0.5837
CYP450 2C19 inhibitorNon-inhibitor0.7284
CYP450 3A4 inhibitorInhibitor0.5197
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7048
Ames testNon AMES toxic0.7543
CarcinogenicityNon-carcinogens0.932
BiodegradationNot ready biodegradable0.9932
Rat acute toxicity2.7010 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6219
hERG inhibition (predictor II)Inhibitor0.8379
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/MSsplash10-014i-0000900000-a20d0ecb5f3ef3c0d450
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0100900000-fe0ff38d4b241f1d3201
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0043900000-e4be7a9641af9dd16dbe
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0005900000-1aed45dd08e885f7c460
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-002b-0349100000-f12f27d1b62f9cca3eb8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-02ai-2908300000-759e075ebcc97fcab7d3
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]-200.4327
predicted
DeepCCS 1.0 (2019)
[M+H]+202.80157
predicted
DeepCCS 1.0 (2019)
[M+Na]+209.96275
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Cathepsin K
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Proteoglycan binding
Specific Function
Closely involved in osteoclastic bone resorption and may participate partially in the disorder of bone remodeling. Displays potent endoprotease activity against fibrinogen at acid pH. May play an i...
Gene Name
CTSK
Uniprot ID
P43235
Uniprot Name
Cathepsin K
Molecular Weight
36965.82 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 September 15, 2010 21:23 / Updated at June 12, 2020 16:52