5-[[3-[[(1S)-2-[[(1S)-2-[[(1S,2S)-1-[[(1R)-2-[[(1S)-2-[[(1S)-2-[[(1S,2S)-1-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-3-amino-1-[[(1S)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]carbamoyl]pentyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-methyl-butyl]amino]-1-benzyl-2-oxo-ethyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]amino]-1-(benzylsulfanylmethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-3-oxo-propyl]carbamothioylamino]-2-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid

ID: ALA5283185

Chembl Id: CHEMBL5283185

Max Phase: Preclinical

Molecular Formula: C96H121N17O25S2

Molecular Weight: 1977.25

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(N)=O)[C@@H](C)CC

Standard InChI:  InChI=1S/C96H121N17O25S2/c1-7-51(5)81(92(133)108-65(38-50(3)4)85(126)103-64(22-15-16-35-97)84(125)105-67(44-76(98)118)86(127)109-70(40-54-24-27-57(115)28-25-54)94(135)113-37-17-23-73(113)83(99)124)111-88(129)66(39-53-18-11-9-12-19-53)104-87(128)68(45-78(120)121)107-91(132)72(49-140-48-55-20-13-10-14-21-55)110-93(134)82(52(6)8-2)112-89(130)69(46-79(122)123)106-90(131)71(47-114)102-77(119)34-36-100-96(139)101-56-26-31-60(63(41-56)95(136)137)80-61-32-29-58(116)42-74(61)138-75-43-59(117)30-33-62(75)80/h9-14,18-21,24-33,41-43,50-52,64-73,81-82,114-116H,7-8,15-17,22-23,34-40,44-49,97H2,1-6H3,(H2,98,118)(H2,99,124)(H,102,119)(H,103,126)(H,104,128)(H,105,125)(H,106,131)(H,107,132)(H,108,133)(H,109,127)(H,110,134)(H,111,129)(H,112,130)(H,120,121)(H,122,123)(H,136,137)(H2,100,101,139)/t51-,52-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,81-,82-/m0/s1

Standard InChI Key:  DSQMWJJLJMPNDD-NOZQJVKLSA-N

Alternative Forms

1. Parent:

   

   ALA5283185

   ---

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: 1977.25

Molecular Weight (Monoisotopic): 1975.8161

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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