Details of the Drug

General Information of Drug (ID: DMJYUN2)

• Drug Name: PMID29473428-Compound-59
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 454.6
  Logarithm of the Partition Coefficient (xlogp); 4.6
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C25H34N4O4
  IUPAC Name: (1S,2R)-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
  Canonical SMILES: CC1=NOC(=C1)NC(=O)NC2=C(C=CC(=C2)[C@@H]3C[C@@H]3C(=O)O)N(CC(C)C)C4CCCCC4
  InChI: InChI=1S/C25H34N4O4/c1-15(2)14-29(18-7-5-4-6-8-18)22-10-9-17(19-13-20(19)24(30)31)12-21(22)26-25(32)27-23-11-16(3)28-33-23/h9-12,15,18-20H,4-8,13-14H2,1-3H3,(H,30,31)(H2,26,27,32)/t19-,20-/m0/s1
  InChIKey: JFOVWQVFKHJGRN-PMACEKPBSA-N
• Cross-matching ID:
  PubChem CID: 117614378
  TTD ID: D08XQG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Indoleamine 2,3-dioxygenase 1 (IDO1)	TTZJYKH	I23O1_HUMAN	Inhibitor	[1]

References

• [1] A patent review of IDO1 inhibitors for cancer.Expert Opin Ther Pat. 2018 Apr;28(4):317-330.