Details of the Drug

General Information of Drug (ID: DMIAFN5)

• Drug Name: PD-138916
• Synonyms: CHEMBL337661; CHEMBL355656; BDBM50007442; 4-[(R)-2-[(R)-2-(Adamantan-2-yloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoylamino]-3-phenylpropylamino]-4-oxobutyric acid

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 628.8
  Logarithm of the Partition Coefficient (xlogp); 4.8
  Rotatable Bond Count (rotbonds); 14
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C36H44N4O6
  IUPAC Name: 4-[[(2R)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl]amino]-4-oxobutanoic acid
  Canonical SMILES: C[C@@](CC1=CNC2=CC=CC=C21)(C(=O)N[C@H](CC3=CC=CC=C3)CNC(=O)CCC(=O)O)NC(=O)OC4C5CC6CC(C5)CC4C6
  InChI: InChI=1S/C36H44N4O6/c1-36(19-27-20-37-30-10-6-5-9-29(27)30,40-35(45)46-33-25-14-23-13-24(16-25)17-26(33)15-23)34(44)39-28(18-22-7-3-2-4-8-22)21-38-31(41)11-12-32(42)43/h2-10,20,23-26,28,33,37H,11-19,21H2,1H3,(H,38,41)(H,39,44)(H,40,45)(H,42,43)/t23?,24?,25?,26?,28-,33?,36-/m1/s1
  InChIKey: HAQJDPAHYIINDW-YUUWEXFGSA-N
• Cross-matching ID:
  PubChem CID: 44354100
  TTD ID: D0L9OU

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]

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
Gastrin/cholecystokinin type B receptor (CCKBR)	DTT	CCKBR	6.53E-01	1.00E-03	4.05E-03

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).