(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-benzylsulfanyl-2-[[(2S,3S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[3-[[3-carboxy-4-(3-hydroxy-6-oxo-xanthen-9-yl)phenyl]carbamothioylamino]propanoylamino]-3-hydroxy-propanoyl]amino]propanoyl]amino]-3-methyl-pentanoyl]amino]propanoyl]amino]-3-carboxy-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-4-oxo-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

ID: ALA5283334

Chembl Id: CHEMBL5283334

Max Phase: Preclinical

Molecular Formula: C96H120N16O26S2

Molecular Weight: 1978.24

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC

Standard InChI:  InChI=1S/C96H120N16O26S2/c1-7-51(5)81(91(131)107-65(38-50(3)4)84(124)102-64(22-15-16-35-97)83(123)104-67(44-76(98)117)85(125)108-70(40-54-24-27-57(114)28-25-54)93(133)112-37-17-23-73(112)95(136)137)110-87(127)66(39-53-18-11-9-12-19-53)103-86(126)68(45-78(119)120)106-90(130)72(49-140-48-55-20-13-10-14-21-55)109-92(132)82(52(6)8-2)111-88(128)69(46-79(121)122)105-89(129)71(47-113)101-77(118)34-36-99-96(139)100-56-26-31-60(63(41-56)94(134)135)80-61-32-29-58(115)42-74(61)138-75-43-59(116)30-33-62(75)80/h9-14,18-21,24-33,41-43,50-52,64-73,81-82,113-115H,7-8,15-17,22-23,34-40,44-49,97H2,1-6H3,(H2,98,117)(H,101,118)(H,102,124)(H,103,126)(H,104,123)(H,105,129)(H,106,130)(H,107,131)(H,108,125)(H,109,132)(H,110,127)(H,111,128)(H,119,120)(H,121,122)(H,134,135)(H,136,137)(H2,99,100,139)/t51-,52-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,81-,82-/m0/s1

Standard InChI Key:  VZUMPWZEUMSXEV-NOZQJVKLSA-N

Alternative Forms

1. Parent:

   

   ALA5283334

   ---

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: 1978.24

Molecular Weight (Monoisotopic): 1976.8001

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References

1. Qiu Y, Li X, He X, Pu J, Zhang J, Lu S..  (2020)  Computational methods-guided design of modulators targeting protein-protein interactions (PPIs).,  207  [PMID:32871340] [10.1016/j.ejmech.2020.112764]

Source

Source(1):

• Scientific Literature