Details of the Drug

General Information of Drug (ID: DMR6LXM)

• Drug Name: CAP-232
• Synonyms: TT-232; UNII-49D4Q4254Z; TT 232; 49D4Q4254Z; 147159-51-1; Phe-cys-tyr-trp-lys-cys-thr-NH2 (2-6)-disulfide; TLN 232; CAP-232; CAP 232; Phenylalanyl-cysteinyl-tyrosyl-tryptophyl-lysyl-cysteinyl-threoninamide (2-6)-disulfide; AC1OCF7X; CHEMBL539934; TLN-232; L-Threoninamide, D-phenylalanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-cysteinyl-, cyclic (2-6)-disulfide; TT2-32; ZINC169289417; AKOS024458270; DB12088; NCGC00249606-01

Indication

Disease Entry	ICD 11	Status	REF
Renal cell carcinoma	2C90	Phase 2a	[1]
Pain	MG30-MG3Z	Phase 2	[1]

• Therapeutic Class: Anticancer Agents
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 947.1
  Logarithm of the Partition Coefficient (xlogp); 0.5
  Rotatable Bond Count (rotbonds); 16
  Hydrogen Bond Donor Count (hbonddonor); 12
  Hydrogen Bond Acceptor Count (hbondacc); 13
• Chemical Identifiers:
  Formula: C45H58N10O9S2
  IUPAC Name: (4R,7S,10R,13S,16R)-7-(4-aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-16-[[(2R)-2-amino-3-phenylpropanoyl]amino]-13-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide
  Canonical SMILES: C[C@H]([C@@H](C(=O)N)NC(=O)[C@@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC=CC=C5)N)O
  InChI: InChI=1S/C45H58N10O9S2/c1-25(56)38(39(48)58)55-45(64)37-24-66-65-23-36(53-40(59)31(47)19-26-9-3-2-4-10-26)44(63)51-34(20-27-14-16-29(57)17-15-27)42(61)52-35(21-28-22-49-32-12-6-5-11-30(28)32)43(62)50-33(41(60)54-37)13-7-8-18-46/h2-6,9-12,14-17,22,25,31,33-38,49,56-57H,7-8,13,18-21,23-24,46-47H2,1H3,(H2,48,58)(H,50,62)(H,51,63)(H,52,61)(H,53,59)(H,54,60)(H,55,64)/t25-,31-,33+,34+,35-,36+,37+,38+/m1/s1
  InChIKey: SNAJPQVDGYDQSW-DYCFWDQMSA-N
• Cross-matching ID:
  PubChem CID: 6918265
  CAS Number: 147159-51-1
  DrugBank ID: DB12088
  TTD ID: D09EFC
• Repurposed Drugs (RPD): Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Pyruvate kinase M2 (PKM)	TT4LOT8	KPYM_HUMAN	Modulator	[2]

References

• [1] ClinicalTrials.gov (NCT00735332) Efficacy Study of TLN-232 in Patients With Recurring Metastatic Melanoma. U.S. National Institutes of Health.
• [2] Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.