Details of the Drug

General Information of Drug (ID: DMEYIVW)

• Drug Name: CAP1-6D
• Synonyms: Modified CEA peptide (pancreatic cancer), University of Chicago

Indication

Disease Entry	ICD 11	Status	REF
Pancreatic cancer	2C10	Phase 2	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 965.1
  Logarithm of the Partition Coefficient (xlogp); -3.7
  Rotatable Bond Count (rotbonds); 30
  Hydrogen Bond Donor Count (hbonddonor); 14
  Hydrogen Bond Acceptor Count (hbondacc); 16
• Chemical Identifiers:
  Formula: C43H68N10O15
  IUPAC Name: 2-[[4-amino-2-[[2-[[2-[2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]propanoylamino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
  Canonical SMILES: CC(C)CC(C(=O)NC(CO)C(=O)NCC(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)N
  InChI: InChI=1S/C43H68N10O15/c1-20(2)12-27(49-37(61)26(44)15-24-8-10-25(55)11-9-24)40(64)53-32(19-54)38(62)46-18-34(57)47-23(7)36(60)48-30(17-35(58)59)42(66)50-28(13-21(3)4)39(63)51-29(16-33(45)56)41(65)52-31(43(67)68)14-22(5)6/h8-11,20-23,26-32,54-55H,12-19,44H2,1-7H3,(H2,45,56)(H,46,62)(H,47,57)(H,48,60)(H,49,61)(H,50,66)(H,51,63)(H,52,65)(H,53,64)(H,58,59)(H,67,68)
  InChIKey: SNKUSVNHTCUELQ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 396060
  TTD ID: D02UKX

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Carcinoembryonic antigen CEA (CD66e)	TTY6DTE	CEAM5_HUMAN	Modulator	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Pancreatic cancer
• ICD Disease Classification: 2C10

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Carcinoembryonic antigen CEA (CD66e)	DTT	CEACAM5	6.68E-91	0.29	1.07

References

• [1] ClinicalTrials.gov (NCT00203892) Study of CAP1-6D in Patients With Locally Advanced or Surgically Resected Pancreatic Adenocarcinoma. U.S. National Institutes of Health.
• [2] Identification of an enhancer agonist cytotoxic T lymphocyte peptide from human carcinoembryonic antigen. Cancer Res. 1997 Oct 15;57(20):4570-7.