methyl (2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-5-amino-2-[[(2S)-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]-methyl-amino]-5-oxo-pentanoyl]amino]-3-hydroxy-5-phenyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]-methyl-amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylate

ID: ALA5192597

Chembl Id: CHEMBL5192597

PubChem CID: 168287357

Max Phase: Preclinical

Molecular Formula: C55H76N8O13

Molecular Weight: 1057.26

Names and Identifiers

Canonical SMILES:  COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccc(O)cc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C

Standard InChI:  InChI=1S/C55H76N8O13/c1-33(2)28-41(49(68)57-35(5)51(70)62(7)44(30-37-21-23-39(64)24-22-37)52(71)63-27-15-20-43(63)54(73)75-8)58-47(67)31-45(65)40(29-36-16-11-9-12-17-36)59-50(69)42(25-26-46(56)66)61(6)53(72)48(34(3)4)60-55(74)76-32-38-18-13-10-14-19-38/h9-14,16-19,21-24,33-35,40-45,48,64-65H,15,20,25-32H2,1-8H3,(H2,56,66)(H,57,68)(H,58,67)(H,59,69)(H,60,74)/t35-,40-,41-,42-,43-,44+,45-,48-/m0/s1

Standard InChI Key:  AKZOFLGCSPMBPS-YAQNKXQCSA-N

Alternative Forms

1. Parent:

   

   ALA5192597

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1057.26

Molecular Weight (Monoisotopic): 1056.5532

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References

1. Li Z, Li H, Jiang F, Wang Z, Zhang W..  (2022)  Cathepsin D inhibitors based on tasiamide B derivatives with cell membrane permeability.,  57  [PMID:35121401] [10.1016/j.bmc.2022.116646]

Source

Source(1):

• Scientific Literature