Details of the Drug

General Information of Drug (ID: DMJS8VQ)

Drug Name
WH-4-023
Synonyms
WH-4-023; 837422-57-8; 2,6-dimethylphenyl (2,4-dimethoxyphenyl)(2-((4-(4-methylpiperazin-1-yl)phenyl)amino)pyrimidin-4-yl)carbamate; KIN001-112; 2,6-dimethylphenyl N-(2,4-dimethoxyphenyl)-N-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)carbamate; SCHEMBL5755186; KIN112; CHEMBL213100; GTPL8068; CHEBI:94644; 2-aminopyrimidine carbamate, 28; KS-00001CWM; BDBM17729; AOB6574; MolPort-035-789-690; HMS3653D15; C32H36N6O4; EX-A1078; BCP10090; s7565; ZINC14965418; 2801AH; AKOS025142111; CS-3292; NCGC00346959-01
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 568.7
Logarithm of the Partition Coefficient (xlogp) 5.9
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C32H36N6O4
IUPAC Name
(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
Canonical SMILES
CC1=C(C(=CC=C1)C)OC(=O)N(C2=C(C=C(C=C2)OC)OC)C3=NC(=NC=C3)NC4=CC=C(C=C4)N5CCN(CC5)C
InChI
InChI=1S/C32H36N6O4/c1-22-7-6-8-23(2)30(22)42-32(39)38(27-14-13-26(40-4)21-28(27)41-5)29-15-16-33-31(35-29)34-24-9-11-25(12-10-24)37-19-17-36(3)18-20-37/h6-16,21H,17-20H2,1-5H3,(H,33,34,35)
InChIKey
NBTNHSGBRGTFJS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11844351
ChEBI ID
CHEMBL213100
TTD ID
D0Y1SR
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
LCK tyrosine protein kinase (LCK) TT860QF LCK_HUMAN Inhibitor [1]
Proto-oncogene c-Src (SRC) TT6PKBN SRC_HUMAN Inhibitor [1]
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Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
LCK tyrosine protein kinase (LCK) DTT LCK 4.46E-02 -0.13 -1.09
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 Novel 2-aminopyrimidine carbamates as potent and orally active inhibitors of Lck: synthesis, SAR, and in vivo antiinflammatory activity. J Med Chem. 2006 Aug 10;49(16):4981-91.