Details of the Drug

General Information of Drug (ID: DM92VUF)

• Drug Name: PD-123319
• Synonyms: PD123319; PD 123319; 130663-39-7; PD-123319; CHEBI:61014; C31H32N4O3; CHEMBL157946; (S)-1-(4-(dimethylamino)-3-methylbenzyl)-5-(2,2-diphenylacetyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid; (6S)-1-[4-(dimethylamino)-3-methylbenzyl]-5-(diphenylacetyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid; AC1NSKGQ; Epitope ID:140138; GTPL597; SCHEMBL668525; CHEMBL321820; PD-123319 ditrifluoroacetate; MolPort-005-942-100; EX-A2290; BCP08027; s7098; 2633AH; ZINC22015557; BDBM50282396; AKOS030526087
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 508.6
  Logarithm of the Partition Coefficient (xlogp); 4.4
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C31H32N4O3
  IUPAC Name: (6S)-1-[[4-(dimethylamino)-3-methylphenyl]methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
  Canonical SMILES: CC1=C(C=CC(=C1)CN2C=NC3=C2C[C@H](N(C3)C(=O)C(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)O)N(C)C
  InChI: InChI=1S/C31H32N4O3/c1-21-16-22(14-15-26(21)33(2)3)18-34-20-32-25-19-35(28(31(37)38)17-27(25)34)30(36)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-16,20,28-29H,17-19H2,1-3H3,(H,37,38)/t28-/m0/s1
  InChIKey: YSTVFDAKLDMYCR-NDEPHWFRSA-N
• Cross-matching ID:
  PubChem CID: 5311345
  ChEBI ID: CHEBI:61014
  CAS Number: 130663-39-7
  TTD ID: D0F5VB

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Angiotensin II receptor type-2 (AGTR2)	TTQVOEI	AGTR2_HUMAN	Inhibitor	[1]

References

• [1] Synthesis and structure-activity relationships of a novel series of non-peptide angiotensin II receptor binding inhibitors specific for the AT2 sub... J Med Chem. 1991 Nov;34(11):3248-60.