(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-(4-(((S)-1-((S)-1-((S)-2-(4-aminobenzamido)-5-guanidinopentanoyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamido)methyl)-1H-1,2,3-triazol-1-yl)-3-phenylpropanamido)-3-hydroxypropanoyl)pyrrolidine-2-carboxamide

ID: ALA4279759

Chembl Id: CHEMBL4279759

PubChem CID: 145979639

Max Phase: Preclinical

Molecular Formula: C67H87N21O14

Molecular Weight: 1410.57

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)n1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)c2ccc(N)cc2)nn1)C(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(N)=O

Standard InChI:  InChI=1S/C67H87N21O14/c68-43-24-22-42(23-25-43)57(92)78-46(17-8-28-75-67(72)73)63(98)86-31-11-20-52(86)65(100)85-30-9-18-50(85)60(95)76-36-44-37-87(83-82-44)54(34-40-14-5-2-6-15-40)62(97)81-49(38-89)64(99)84-29-10-19-51(84)61(96)80-48(32-39-12-3-1-4-13-39)59(94)77-45(16-7-27-74-66(70)71)58(93)79-47(56(69)91)33-41-21-26-55(90)53(35-41)88(101)102/h1-6,12-15,21-26,35,37,45-52,54,89-90H,7-11,16-20,27-34,36,38,68H2,(H2,69,91)(H,76,95)(H,77,94)(H,78,92)(H,79,93)(H,80,96)(H,81,97)(H4,70,71,74)(H4,72,73,75)/t45-,46-,47-,48-,49-,50-,51-,52-,54-/m0/s1

Standard InChI Key:  NSDPWTFSMNKHHL-CRBFSFEVSA-N

Alternative Forms

1. Parent:

   

   ALA4279759

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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: 1410.57

Molecular Weight (Monoisotopic): 1409.6741

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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