Details of the Drug

General Information of Drug (ID: DMC4X7L)

Drug Name
CMS-024-02
Synonyms
Tyroserleutide; Tyroservatide; CMS-024; CMS-024); Tyroserleutide (iv, cancer), China Medical System; Tyroserleutide (iv, cancer), Shenzhen Kangzhe Pharmaceuticals; Tyroservatide (cancer), Shenzhen Kangzhe Pharmaceuticals/ China Medical System Holdings; Tyroserleutide (iv, cancer), Shenzhen Kangzhe Pharmaceuticals/ China Medical System; Tyrosyl-seryl-leucine (cancer), Tianjin Medical University/Shenzhen Kangzhe Pharmaceutical
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Phase 3 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 367.4
Logarithm of the Partition Coefficient (xlogp) -3.8
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C17H25N3O6
IUPAC Name
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
Canonical SMILES
CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(C=C1)O)N
InChI
InChI=1S/C17H25N3O6/c1-9(2)14(17(25)26)20-16(24)13(8-21)19-15(23)12(18)7-10-3-5-11(22)6-4-10/h3-6,9,12-14,21-22H,7-8,18H2,1-2H3,(H,19,23)(H,20,24)(H,25,26)/t12-,13-,14-/m0/s1
InChIKey
TYFLVOUZHQUBGM-IHRRRGAJSA-N
Cross-matching ID
PubChem CID
11303106
ChEBI ID
CHEMBL4215931
CAS Number
154039-16-4
UNII
L9TIM50J8N
DrugBank ID
DB17300
TTD ID
D0D2TZ
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histone deacetylase (HDAC) TTBH0VX NOUNIPROTAC Modulator [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
ATP-dependent translocase ABCB1 (ABCB1) OTEJROBO MDR1_HUMAN Gene/Protein Processing [3]
Major vault protein (MVP) OTJGHJRB MVP_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT01489566) Study of Tyroserleutide for Injection in Hepatocellular Carcinoma (HCC) Patients. U.S. National Institutes of Health.
2 US patent application no. 2012,0302,505, Cyclodextrin-based polymers for therapeutic delivery.
3 Reversal effect of tyroservatide (YSV) tripeptide on multi-drug resistance in resistant human hepatocellular carcinoma cell line BEL-7402/5-FU. Cancer Lett. 2008 Sep 28;269(1):101-10. doi: 10.1016/j.canlet.2008.04.033. Epub 2008 Jun 5.