Details of the Drug

General Information of Drug (ID: DMA2OWK)

Drug Name
PMID18178086C15
Synonyms GTPL6993
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): 1 Molecular Weight (mw) 496.5
Logarithm of the Partition Coefficient (xlogp) 7.1
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C22H27Cl2N5S2
IUPAC Name
N-[(2S)-1-[4-[(3,4-dichlorophenyl)-dimethylidene-lambda6-sulfanyl]piperazin-1-yl]propan-2-yl]-7-methylthieno[3,2-d]pyrimidin-4-amine
Canonical SMILES
CC1=CSC2=C1N=CN=C2N[C@@H](C)CN3CCN(CC3)S(=C)(=C)C4=CC(=C(C=C4)Cl)Cl
InChI
InChI=1S/C22H27Cl2N5S2/c1-15-13-30-21-20(15)25-14-26-22(21)27-16(2)12-28-7-9-29(10-8-28)31(3,4)17-5-6-18(23)19(24)11-17/h5-6,11,13-14,16H,3-4,7-10,12H2,1-2H3,(H,25,26,27)/t16-/m0/s1
InChIKey
WBVRCGUUZYPAGR-INIZCTEOSA-N
Cross-matching ID
PubChem CID
73755255
TTD ID
D01PKC

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Lysophosphatidic acid receptor 2 (LPAR2) TTB7Y8I LPAR2_HUMAN Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Discovery of potent LPA2 (EDG4) antagonists as potential anticancer agents. Bioorg Med Chem Lett. 2008 Feb 1;18(3):1037-41.