Details of the Drug

General Information of Drug (ID: DMLAFJE)

Drug Name
PSB-0702
Synonyms CHEMBL502519
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
1		 Molecular Weight 551.5
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 6
Hydrogen Bond Donor Count 4
Hydrogen Bond Acceptor Count 10
Chemical Identifiers
Formula
C27H18N3NaO7S
IUPAC Name
sodium;5-[(4-amino-3-carboxy-9,10-dioxoanthracen-1-yl)amino]-2-anilinobenzenesulfonate
Canonical SMILES
C1=CC=C(C=C1)NC2=C(C=C(C=C2)NC3=C4C(=C(C(=C3)C(=O)O)N)C(=O)C5=CC=CC=C5C4=O)S(=O)(=O)[O-].[Na+]
InChI
InChI=1S/C27H19N3O7S.Na/c28-24-18(27(33)34)13-20(22-23(24)26(32)17-9-5-4-8-16(17)25(22)31)30-15-10-11-19(21(12-15)38(35,36)37)29-14-6-2-1-3-7-14;/h1-13,29-30H,28H2,(H,33,34)(H,35,36,37);/q;+1/p-1
InChIKey
PZRXTTYJQMKSRF-UHFFFAOYSA-M
Cross-matching ID
PubChem CID
44157521
TTD ID
D0N3FL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
P2Y purinoceptor 12 (P2RY12) TTZ1DT0 P2Y12_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 High-affinity, non-nucleotide-derived competitive antagonists of platelet P2Y12 receptors. J Med Chem. 2009 Jun 25;52(12):3784-93.