Details of the Drug

General Information of Drug (ID: DMVLQ2P)

Drug Name
Aromatic bicyclic compound 1
Synonyms PMID26394986-Compound-34
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 615.6
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C33H32F3N7O2
IUPAC Name
N-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
Canonical SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)C(F)(F)F)N3CCC4=NC(=NC=C4C3=O)NC5=CC=C(C=C5)N6CCN(CC6)C
InChI
InChI=1S/C33H32F3N7O2/c1-21-6-7-25(38-30(44)22-4-3-5-23(18-22)33(34,35)36)19-29(21)43-13-12-28-27(31(43)45)20-37-32(40-28)39-24-8-10-26(11-9-24)42-16-14-41(2)15-17-42/h3-11,18-20H,12-17H2,1-2H3,(H,38,44)(H,37,39,40)
InChIKey
WVGSOXRZIVSEQO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
53354771
ChEBI ID
CHEMBL3658088
TTD ID
D0QD5Y
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Janus kinase 2 (JAK-2) TTRMX3V JAK2_HUMAN Inhibitor [1]
Proto-oncogene c-Src (SRC) TT6PKBN SRC_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
Janus kinase 2 (JAK-2) DTT JAK2 9.53E-04 0.27 1.44
Proto-oncogene c-Src (SRC) DTT SRC 7.46E-03 -0.2 -1.24
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 A STAT inhibitor patent review: progress since 2011.Expert Opin Ther Pat. 2015;25(12):1397-421.