5-[[3-[[(1S)-2-[[(1S)-2-[[(1S,2S)-1-[[(1R)-2-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-3-amino-1-[[(1S,2R)-1-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-2-hydroxy-propyl]carbamoyl]-3-oxo-propyl]carbamoyl]pentyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-methyl-propyl]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: ALA5281856

Chembl Id: CHEMBL5281856

Max Phase: Preclinical

Molecular Formula: C90H117N17O25S2

Molecular Weight: 1901.15

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](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)C(C)C

Standard InChI:  InChI=1S/C90H117N17O25S2/c1-8-47(6)75(105-83(124)63(41-72(116)117)100-84(125)64(42-108)96-70(113)30-32-94-90(133)95-51-24-27-54(57(36-51)89(130)131)73-55-28-25-52(110)37-67(55)132-68-38-53(111)26-29-56(68)73)87(128)103-65(44-134-43-50-20-13-10-14-21-50)85(126)101-62(40-71(114)115)80(121)98-60(35-49-18-11-9-12-19-49)81(122)104-74(46(4)5)86(127)102-59(34-45(2)3)79(120)97-58(22-15-16-31-91)78(119)99-61(39-69(92)112)82(123)106-76(48(7)109)88(129)107-33-17-23-66(107)77(93)118/h9-14,18-21,24-29,36-38,45-48,58-66,74-76,108-110H,8,15-17,22-23,30-35,39-44,91H2,1-7H3,(H2,92,112)(H2,93,118)(H,96,113)(H,97,120)(H,98,121)(H,99,119)(H,100,125)(H,101,126)(H,102,127)(H,103,128)(H,104,122)(H,105,124)(H,106,123)(H,114,115)(H,116,117)(H,130,131)(H2,94,95,133)/t47-,48+,58-,59-,60-,61-,62-,63-,64-,65-,66-,74-,75-,76-/m0/s1

Standard InChI Key:  USVVUNOXBJIPGI-CKUVVLRUSA-N

Alternative Forms

1. Parent:

   

   ALA5281856

   ---

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: 1901.15

Molecular Weight (Monoisotopic): 1899.7848

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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