(S)-4-((S)-2-((S)-1-((S)-2-(2-((S)-2-((S)-1-((2S,5S,8S)-2-((1H-imidazol-4-yl)methyl)-5-((1H-indol-3-yl)methyl)-8-(3-guanidinopropyl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazatetradecane)pyrrolidine-2-carboxamido)-4-(methylthio)butanoyl)hydrazinecarboxamido)propanoyl)pyrrolidine-2-carboxamido)-3-(1H-indol-3-yl)propanamido)-5-((R)-1-((R)-1-amino-5-guanidino-1-oxopentan-2-ylamino)-1-oxopropan-2-ylamino)-5-oxopentanoic acid

ID: ALA4292287

Chembl Id: CHEMBL4292287

PubChem CID: 145986712

Max Phase: Preclinical

Molecular Formula: C71H101N25O16S

Molecular Weight: 1592.82

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(C)=O)C(=O)NNC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C)C(=O)N[C@H](CCCNC(=N)N)C(N)=O

Standard InChI:  InChI=1S/C71H101N25O16S/c1-37(59(102)87-47(58(72)101)17-9-24-78-69(73)74)84-60(103)49(21-22-57(99)100)88-62(105)52(30-41-33-82-46-16-8-6-14-44(41)46)91-66(109)54-19-11-26-95(54)67(110)38(2)85-71(112)94-93-64(107)50(23-28-113-4)89-65(108)55-20-12-27-96(55)68(111)53(31-42-34-77-36-83-42)92-63(106)51(29-40-32-81-45-15-7-5-13-43(40)45)90-61(104)48(18-10-25-79-70(75)76)86-56(98)35-80-39(3)97/h5-8,13-16,32-34,36-38,47-55,81-82H,9-12,17-31,35H2,1-4H3,(H2,72,101)(H,77,83)(H,80,97)(H,84,103)(H,86,98)(H,87,102)(H,88,105)(H,89,108)(H,90,104)(H,91,109)(H,92,106)(H,93,107)(H,99,100)(H4,73,74,78)(H4,75,76,79)(H2,85,94,112)/t37-,38+,47-,48+,49+,50+,51+,52+,53+,54+,55+/m1/s1

Standard InChI Key:  INKRRADDPLEFMU-KPRZCBBESA-N

Alternative Forms

1. Parent:

   

   ALA4292287

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1592.82

Molecular Weight (Monoisotopic): 1591.7579

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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