(S)-4-((S)-2-((S)-1-((S)-2-(4-(((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)butanamido)methyl)-1H-1,2,3-triazol-1-yl)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: ALA4292973

Chembl Id: CHEMBL4292973

PubChem CID: 145987430

Max Phase: Preclinical

Molecular Formula: C73H102N26O15S

Molecular Weight: 1615.85

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)NCc1cn([C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)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)nn1

Standard InChI:  InChI=1S/C73H102N26O15S/c1-39(62(105)89-50(61(74)104)17-9-24-80-72(75)76)87-64(107)52(21-22-60(102)103)90-66(109)55(30-43-33-84-49-16-8-6-14-47(43)49)93-69(112)57-19-11-26-97(57)70(113)40(2)99-37-45(95-96-99)35-85-63(106)53(23-28-115-4)91-68(111)58-20-12-27-98(58)71(114)56(31-44-34-79-38-86-44)94-67(110)54(29-42-32-83-48-15-7-5-13-46(42)48)92-65(108)51(18-10-25-81-73(77)78)88-59(101)36-82-41(3)100/h5-8,13-16,32-34,37-40,50-58,83-84H,9-12,17-31,35-36H2,1-4H3,(H2,74,104)(H,79,86)(H,82,100)(H,85,106)(H,87,107)(H,88,101)(H,89,105)(H,90,109)(H,91,111)(H,92,108)(H,93,112)(H,94,110)(H,102,103)(H4,75,76,80)(H4,77,78,81)/t39-,40+,50-,51+,52+,53+,54+,55+,56+,57+,58+/m1/s1

Standard InChI Key:  IVXVAQIIVMKYGT-FBTQSVADSA-N

Alternative Forms

1. Parent:

   

   ALA4292973

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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: 1615.85

Molecular Weight (Monoisotopic): 1614.7739

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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