Details of the Drug

General Information of Drug (ID: DMLEVNC)

• Drug Name: PD-135666
• Synonyms: PD-135666; CHEMBL138534; GTPL903; SCHEMBL6895794; CHEMBL2111312; PDSP2_000908; PDSP1_000922; BDBM50062005; PD135666; 134557-41-8; PD 135666; (S)-3-[(R)-2-(Adamantan-2-yloxycarbonylamino)-3-(1H-indol-3-yl)-2-methyl-propionylamino]-4-phenyl-butyric acid; 3-[2-(2-Adamantan-2-yl-acetylamino)-3-(1H-indol-3-yl)-2-methyl-propionylamino]-4-phenyl-butyric acid(PD 135666); (3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-phenylbutanoic acid
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 557.7
  Logarithm of the Partition Coefficient (xlogp); 5.5
  Rotatable Bond Count (rotbonds); 11
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C33H39N3O5
  IUPAC Name: (3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-phenylbutanoic acid
  Canonical SMILES: C[C@@](CC1=CNC2=CC=CC=C21)(C(=O)N[C@@H](CC3=CC=CC=C3)CC(=O)O)NC(=O)OC4C5CC6CC(C5)CC4C6
  InChI: InChI=1S/C33H39N3O5/c1-33(18-25-19-34-28-10-6-5-9-27(25)28,31(39)35-26(17-29(37)38)16-20-7-3-2-4-8-20)36-32(40)41-30-23-12-21-11-22(14-23)15-24(30)13-21/h2-10,19,21-24,26,30,34H,11-18H2,1H3,(H,35,39)(H,36,40)(H,37,38)/t21?,22?,23?,24?,26-,30?,33+/m0/s1
  InChIKey: PGOLWKTUHWHYJS-SFMDGOMNSA-N
• Cross-matching ID:
  PubChem CID: 9850711
  TTD ID: D0I3BT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cholecystokinin receptor type A (CCKAR)	TTCG0AL	CCKAR_HUMAN	Inhibitor	[1]
Gastrin/cholecystokinin type B receptor (CCKBR)	TTVFO0U	GASR_HUMAN	Inhibitor	[1]

References

• [1] Selective ligands for cholecystokinin receptor subtypes CCK-A and CCK-B within a single structural class, Bioorg. Med. Chem. Lett. 3(5):881-884 (1993).