Details of the Drug

General Information of Drug (ID: DMKFV67)

Drug Name
Aromatic bicyclic compound 2
Synonyms PMID26394986-Compound-35
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 636.1
Logarithm of the Partition Coefficient (xlogp) 5.4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C32H29ClF3N7O2
IUPAC Name
N-[4-chloro-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
CN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C4C(=N3)CCN(C4=O)C5=C(C=CC(=C5)NC(=O)C6=CC(=CC=C6)C(F)(F)F)Cl
InChI
InChI=1S/C32H29ClF3N7O2/c1-41-13-15-42(16-14-41)24-8-5-22(6-9-24)39-31-37-19-25-27(40-31)11-12-43(30(25)45)28-18-23(7-10-26(28)33)38-29(44)20-3-2-4-21(17-20)32(34,35)36/h2-10,17-19H,11-16H2,1H3,(H,38,44)(H,37,39,40)
InChIKey
SGLDXZLAQLSXFP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
53372213
TTD ID
D0VI7E

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.