(S)-2-((S)-2-((S)-2-((R)-3-((2S,3S)-3-((S)-2-((S)-5-amino-5-oxo-2-((S)-pyrrolidine-2-carboxamido)pentanamido)-3-methylbutanamido)-2-hydroxy-4-phenylbutanoyl)-5,5-dimethylthiazolidine-4-carboxamido)-3-methylbutanamido)-4-(methylthio)butanamido)-3-(1H-imida

ID: ALA436816

Chembl Id: CHEMBL436816

PubChem CID: 44430646

Max Phase: Preclinical

Molecular Formula: C47H71N11O11S2

Molecular Weight: 1030.28

Molecule Type: Small molecule

Names and Identifiers

Synonyms: KNI-10162 | CHEMBL436816|BDBM50371729|KNI-10162

Canonical SMILES:  CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2)C(C)C)CSC1(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O

Standard InChI:  InChI=1S/C47H71N11O11S2/c1-25(2)35(56-41(63)30(15-16-34(48)59)52-39(61)29-14-11-18-50-29)43(65)54-32(20-27-12-9-8-10-13-27)37(60)45(67)58-24-71-47(5,6)38(58)44(66)57-36(26(3)4)42(64)53-31(17-19-70-7)40(62)55-33(46(68)69)21-28-22-49-23-51-28/h8-10,12-13,22-23,25-26,29-33,35-38,50,60H,11,14-21,24H2,1-7H3,(H2,48,59)(H,49,51)(H,52,61)(H,53,64)(H,54,65)(H,55,62)(H,56,63)(H,57,66)(H,68,69)/t29-,30-,31-,32-,33-,35-,36-,37-,38+/m0/s1

Standard InChI Key:  QIYZSNGTDPTWKA-VYSHBIPGSA-N

Alternative Forms

1. Parent:

   

   ALA436816

   (2S)-2-[[(2S)-2-[[(2S)-2-[[(4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-3-methylbutanoyl]amino]-4

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1030.28

Molecular Weight (Monoisotopic): 1029.4776

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References

1. Kimura T, Nguyen JT, Maegawa H, Nishiyama K, Arii Y, Matsui Y, Hayashi Y, Kiso Y..  (2007)  Chipping at large, potent human T-cell leukemia virus type 1 protease inhibitors to uncover smaller, equipotent inhibitors.,  17  (12): [PMID:17448657] [10.1016/j.bmcl.2007.04.019]

2. Nguyen JT, Zhang M, Kumada HO, Itami A, Nishiyama K, Kimura T, Cheng M, Hayashi Y, Kiso Y..  (2008)  Truncation and non-natural amino acid substitution studies on HTLV-I protease hexapeptidic inhibitors.,  18  (1): [PMID:18006315] [10.1016/j.bmcl.2007.10.066]

Source

Source(1):

• Scientific Literature