Details of the Drug

General Information of Drug (ID: DMRWG2E)

Drug Name
Pyrrolo[2,3-d]pyrimidine derivative 10
Synonyms PMID26161698-Compound-2
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 552.7
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C31H36N8O2
IUPAC Name
7-(4-tert-butylphenyl)-2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)pyridin-2-yl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
Canonical SMILES
CC(C)(C)C1=CC=C(C=C1)N2C(=CC3=CN=C(N=C32)NC4=NC=C(C=C4)C(=O)N5CC6CCC(C5)N6)C(=O)N(C)C
InChI
InChI=1S/C31H36N8O2/c1-31(2,3)21-7-11-24(12-8-21)39-25(29(41)37(4)5)14-20-16-33-30(36-27(20)39)35-26-13-6-19(15-32-26)28(40)38-17-22-9-10-23(18-38)34-22/h6-8,11-16,22-23,34H,9-10,17-18H2,1-5H3,(H,32,33,35,36)
InChIKey
VTSDFHMWTKRCAL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
53378895
TTD ID
D04AKA

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cyclin-dependent kinase 1 (CDK1) TTH6V3D CDK1_HUMAN Inhibitor [1]
Cyclin-dependent kinase 4 (CDK4) TT0PG8F CDK4_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Cyclin-dependent kinase 1 (CDK1) DTT CDK1 5.27E-108 1.97 3.12
Cyclin-dependent kinase 4 (CDK4) DTT CDK4 3.30E-72 0.65 2.39
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Cyclin-dependent kinase inhibitors for cancer therapy: a patent review (2009 - 2014).Expert Opin Ther Pat. 2015;25(9):953-70.