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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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: CHEBI:165974
CAS Number: 154039-16-4
UNII: L9TIM50J8N
DrugBank ID: DB17300
TTD ID: D0D2TZ

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]

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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]
Multidrug resistance-associated protein 1 (ABCC1)	OTGUN89S	MRP1_HUMAN	Gene/Protein Processing	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.