(S)-N-((S)-1-((S)-1-((S)-1-amino-3-(4-hydroxy-3-nitrophenyl)-1-oxopropan-2-ylamino)-5-guanidino-1-oxopentan-2-ylamino)-1-oxo-3-phenylpropan-2-yl)-1-((S)-2-((S)-2-(2-((S)-1-((S)-1-((S)-2-(4-aminobenzamido)-5-guanidinopentanoyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl)hydrazinecarboxamido)-3-phenylpropanamido)-3-hydroxypropanoyl)pyrrolidine-2-carboxamide

ID: ALA4287663

Chembl Id: CHEMBL4287663

PubChem CID: 145990477

Max Phase: Preclinical

Molecular Formula: C65H86N20O15

Molecular Weight: 1387.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)NNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(N)cc1)C(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(N)=O

Standard InChI:  InChI=1S/C65H86N20O15/c66-41-24-22-40(23-25-41)54(89)75-43(17-8-28-73-64(70)71)60(95)84-31-11-20-50(84)62(97)83-30-10-19-49(83)59(94)80-81-65(98)79-46(33-38-14-5-2-6-15-38)57(92)78-47(36-86)61(96)82-29-9-18-48(82)58(93)77-45(32-37-12-3-1-4-13-37)56(91)74-42(16-7-27-72-63(68)69)55(90)76-44(53(67)88)34-39-21-26-52(87)51(35-39)85(99)100/h1-6,12-15,21-26,35,42-50,86-87H,7-11,16-20,27-34,36,66H2,(H2,67,88)(H,74,91)(H,75,89)(H,76,90)(H,77,93)(H,78,92)(H,80,94)(H4,68,69,72)(H4,70,71,73)(H2,79,81,98)/t42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1

Standard InChI Key:  WGOPEMXYZMAKER-YKPIBRNVSA-N

Alternative Forms

1. Parent:

   

   ALA4287663

   ---

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: 1387.53

Molecular Weight (Monoisotopic): 1386.6582

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References

1. Galibert M, Wartenberg M, Lecaille F, Saidi A, Mavel S, Joulin-Giet A, Korkmaz B, Brömme D, Aucagne V, Delmas AF, Lalmanach G..  (2018)  Substrate-derived triazolo- and azapeptides as inhibitors of cathepsins K and S.,  144  [PMID:29272750] [10.1016/j.ejmech.2017.12.012]

Source

Source(1):

• Scientific Literature