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
TTD ID
D0QD5Y

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.