Details of the Drug

General Information of Drug (ID: DMP1EWV)

Drug Name
AR-C126313
Synonyms compound 71a [PMID: 15078212]; compound 52 [PMID: 18600475]
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): 0 Molecular Weight (mw) 373.9
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C17H12ClN3OS2
IUPAC Name
5-(12-chloro-6-thia-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,8,11,13-hexaen-2-yl)-1-methyl-4-sulfanylidenepyrimidin-2-one
Canonical SMILES
CN1C=C(C(=S)NC1=O)C2C3=C(C=CC4=C2N=CS4)C=C(C=C3)Cl
InChI
InChI=1S/C17H12ClN3OS2/c1-21-7-12(16(23)20-17(21)22)14-11-4-3-10(18)6-9(11)2-5-13-15(14)19-8-24-13/h2-8,14H,1H3,(H,20,22,23)
InChIKey
ZDHQVQVNOIWLNX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
22003577
TTD ID
D09SFJ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
P2Y purinoceptor 2 (P2RY2) TTOZHQC P2RY2_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
P2Y purinoceptor 2 (P2RY2) DTT P2RY2 7.03E-10 0.14 0.52
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Molecular recognition at purine and pyrimidine nucleotide (P2) receptors. Curr Top Med Chem. 2004;4(8):805-19.
2 Molecular modeling of the human P2Y2 receptor and design of a selective agonist, 2'-amino-2'-deoxy-2-thiouridine 5'-triphosphate. J Med Chem. 2007 Mar 22;50(6):1166-76.