Details of the Drug

General Information of Drug (ID: DMVHLQM)

Drug Name
Phenylpyridine derivative 1
Synonyms PMID26161698-Compound-40
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 429
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C23H29ClN4O2
IUPAC Name
N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]pyridin-2-yl]piperidine-3-carboxamide
Canonical SMILES
C1CC(CNC1)C(=O)NC2=NC=C(C(=C2)C3=CC(=CC=C3)NCC4CCOCC4)Cl
InChI
InChI=1S/C23H29ClN4O2/c24-21-15-27-22(28-23(29)18-4-2-8-25-14-18)12-20(21)17-3-1-5-19(11-17)26-13-16-6-9-30-10-7-16/h1,3,5,11-12,15-16,18,25-26H,2,4,6-10,13-14H2,(H,27,28,29)
InChIKey
UUPXZCDRKZMXRB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
50991417
TTD ID
D08DWG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cyclin-dependent kinase 9 (CDK9) TT1LVF2 CDK9_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 9 (CDK9) DTT CDK9 4.38E-01 -0.04 -0.1
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.