Details of the Drug

General Information of Drug (ID: DMPCLZB)

Drug Name
Imidazo pyridine derivative 3
Synonyms PMID26161698-Compound-22
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 501.6
Logarithm of the Partition Coefficient (xlogp) 5
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C30H27N7O
IUPAC Name
4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-isoquinolin-4-ylbenzonitrile
Canonical SMILES
CN(C)C1CCN(CC1)C2=NC3=C(C=C2)NC(=N3)C(=O)C4=CC(=C(C=C4)C#N)C5=CN=CC6=CC=CC=C65
InChI
InChI=1S/C30H27N7O/c1-36(2)22-11-13-37(14-12-22)27-10-9-26-29(34-27)35-30(33-26)28(38)19-7-8-20(16-31)24(15-19)25-18-32-17-21-5-3-4-6-23(21)25/h3-10,15,17-18,22H,11-14H2,1-2H3,(H,33,34,35)
InChIKey
AZXYPCBAGCXZPP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46937330
TTD ID
D0WT7D

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
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 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.