Details of the Drug

General Information of Drug (ID: DMYCPFU)

• Drug Name: IQM-95333
• Synonyms: IQM-95333; CHEMBL113718; IQM95333; AC1NSK6B; BDBM50060319; tert-butyl N-[(2S)-1-[[(4aS,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate; [(S)-1-((4aS,5R)-2-Benzyl-1,3-dioxo-octahydro-pyrido[1,2-c]pyrimidin-5-ylcarbamoyl)-2-(1H-indol-3-yl)-ethyl]-carbamic acid tert-butyl ester
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 559.7
  Logarithm of the Partition Coefficient (xlogp); 3.5
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C31H37N5O5
  IUPAC Name: tert-butyl N-[(2S)-1-[[(4aS,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
  Canonical SMILES: CC(C)(C)OC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H]3CCCN4[C@H]3CC(=O)N(C4=O)CC5=CC=CC=C5
  InChI: InChI=1S/C31H37N5O5/c1-31(2,3)41-29(39)34-25(16-21-18-32-23-13-8-7-12-22(21)23)28(38)33-24-14-9-15-35-26(24)17-27(37)36(30(35)40)19-20-10-5-4-6-11-20/h4-8,10-13,18,24-26,32H,9,14-17,19H2,1-3H3,(H,33,38)(H,34,39)/t24-,25+,26+/m1/s1
  InChIKey: JRSRZYFBWXHHNX-ZNZIZOMTSA-N
• Cross-matching ID:
  PubChem CID: 5311188
  TTD ID: D05HGU

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] Synthesis and stereochemical structure-activity relationships of 1,3-dioxoperhydropyrido[1,2-c]pyrimidine derivatives: potent and selective cholecy... J Med Chem. 1997 Oct 10;40(21):3402-7.