(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-(o-tolyl)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: ALA5274392

Chembl Id: CHEMBL5274392

Max Phase: Preclinical

Molecular Formula: C97H122N16O26S2

Molecular Weight: 1992.26

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](Cc1ccccc1C)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/C97H122N16O26S2/c1-8-51(5)82(92(132)108-66(38-50(3)4)85(125)103-65(22-15-16-35-98)84(124)105-68(44-77(99)118)86(126)109-71(39-54-24-27-58(115)28-25-54)94(134)113-37-17-23-74(113)96(137)138)111-88(128)67(40-56-21-14-13-18-53(56)7)104-87(127)69(45-79(120)121)107-91(131)73(49-141-48-55-19-11-10-12-20-55)110-93(133)83(52(6)9-2)112-89(129)70(46-80(122)123)106-90(130)72(47-114)102-78(119)34-36-100-97(140)101-57-26-31-61(64(41-57)95(135)136)81-62-32-29-59(116)42-75(62)139-76-43-60(117)30-33-63(76)81/h10-14,18-21,24-33,41-43,50-52,65-74,82-83,114-116H,8-9,15-17,22-23,34-40,44-49,98H2,1-7H3,(H2,99,118)(H,102,119)(H,103,125)(H,104,127)(H,105,124)(H,106,130)(H,107,131)(H,108,132)(H,109,126)(H,110,133)(H,111,128)(H,112,129)(H,120,121)(H,122,123)(H,135,136)(H,137,138)(H2,100,101,140)/t51-,52-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,82-,83-/m0/s1

Standard InChI Key:  DQWCYVIHSUMMHE-AMHARMQJSA-N

Alternative Forms

1. Parent:

   

   ALA5274392

   ---

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: 1992.26

Molecular Weight (Monoisotopic): 1990.8158

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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