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
Structure
3D MOL 2D MOL
#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
UNII
49D4Q4254Z
DrugBank ID
DB12088
TTD ID
D09EFC
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug
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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.