Details of the Drug

General Information of Drug (ID: DMX7MHC)

Drug Name
PMID25991433-Compound-A2
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 453.5
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C20H23N9O2S
IUPAC Name
4-[4-(5-methyl-1H-pyrazol-4-yl)benzotriazol-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
Canonical SMILES
CC1=C(C=NN1)C2=C3C(=CC=C2)N(N=N3)C4=NC(=NC=C4)NC5CCN(CC5)S(=O)(=O)C
InChI
InChI=1S/C20H23N9O2S/c1-13-16(12-22-25-13)15-4-3-5-17-19(15)26-27-29(17)18-6-9-21-20(24-18)23-14-7-10-28(11-8-14)32(2,30)31/h3-6,9,12,14H,7-8,10-11H2,1-2H3,(H,22,25)(H,21,23,24)
InChIKey
VBKBWWKTPBEGBH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46834072
TTD ID
D0RV2Z

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Stress-activated protein kinase JNK1 (JNK1) TT0K6EO MK08_HUMAN Inhibitor [1]
Stress-activated protein kinase JNK2 (JNK2) TTHS0U8 MK09_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
Stress-activated protein kinase JNK1 (JNK1) DTT MAPK8 1.48E-07 1.2 2.27
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 c-Jun N-terminal kinase inhibitors: a patent review (2010 - 2014).Expert Opin Ther Pat. 2015;25(8):849-72.