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

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.