Details of the Drug

General Information of Drug (ID: DMS2V0P)

• Drug Name: PSB-716
• Synonyms: 78510-27-7; PSB-716; Sodium 1-amino-4-o-methoxyanilino-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate; CHEMBL257495; EINECS 278-930-3; SCHEMBL790524; DTXSID00229133; 1-Amino-2-(sodiooxysulfonyl)-4-(2-methoxyphenylamino)-9,10-anthraquinone; Sodium 1-amino-4-o-methoxyanilino-9,10-dihydro-9,10-dioxoanthracene-2-sulfonate

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight; 446.4
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 4
  Hydrogen Bond Donor Count; 2
  Hydrogen Bond Acceptor Count; 8
• Chemical Identifiers:
  Formula: C21H15N2NaO6S
  IUPAC Name: sodium;1-amino-4-(2-methoxyanilino)-9,10-dioxoanthracene-2-sulfonate
  Canonical SMILES: COC1=CC=CC=C1NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)[O-].[Na+]
  InChI: InChI=1S/C21H16N2O6S.Na/c1-29-15-9-5-4-8-13(15)23-14-10-16(30(26,27)28)19(22)18-17(14)20(24)11-6-2-3-7-12(11)21(18)25;/h2-10,23H,22H2,1H3,(H,26,27,28);/q;+1/p-1
  InChIKey: REACUBXXZFBLMO-UHFFFAOYSA-M
• Cross-matching ID:
  PubChem CID: 25090818
  CAS Number: 78510-27-7
  TTD ID: D0UC4G

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	Inhibitor	[1]

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

References

• [1] Combinatorial synthesis of anilinoanthraquinone derivatives and evaluation as non-nucleotide-derived P2Y2 receptor antagonists. Bioorg Med Chem Lett. 2008 Jan 1;18(1):223-7.