(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxo-pentanoyl]amino]-4-oxo-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]-N-[(1S)-2-[[(1S)-1-benzyl-2-[[(1S)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-methyl-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]pentanediamide

ID: ALA5183231

Chembl Id: CHEMBL5183231

PubChem CID: 168278805

Max Phase: Preclinical

Molecular Formula: C95H139F3N26O24

Molecular Weight: 2086.31

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cncc(C(F)(F)F)c1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(N)=O)C(C)C)[C@@H](C)O

Standard InChI:  InChI=1S/C95H139F3N26O24/c1-49(2)39-64(116-87(142)66(42-55-27-29-58(128)30-28-55)115-78(133)56-43-57(46-107-45-56)95(96,97)98)85(140)114-62(31-33-72(101)129)81(136)118-68(44-74(103)131)88(143)123-76(52(6)127)92(147)119-67(41-54-21-11-8-12-22-54)86(141)111-60(24-14-16-36-100)83(138)122-75(50(3)4)91(146)121-70(48-126)89(144)112-59(23-13-15-35-99)79(134)110-61(25-17-37-108-94(105)106)80(135)113-63(32-34-73(102)130)82(137)120-69(47-125)90(145)117-65(40-53-19-9-7-10-20-53)84(139)109-51(5)93(148)124-38-18-26-71(124)77(104)132/h7-12,19-22,27-30,43,45-46,49-52,59-71,75-76,125-128H,13-18,23-26,31-42,44,47-48,99-100H2,1-6H3,(H2,101,129)(H2,102,130)(H2,103,131)(H2,104,132)(H,109,139)(H,110,134)(H,111,141)(H,112,144)(H,113,135)(H,114,140)(H,115,133)(H,116,142)(H,117,145)(H,118,136)(H,119,147)(H,120,137)(H,121,146)(H,122,138)(H,123,143)(H4,105,106,108)/t51-,52+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,75-,76-/m0/s1

Standard InChI Key:  MTFSIFWVZCKRAW-AYBMZKGYSA-N

Alternative Forms

1. Parent:

   

   ALA5183231

   ---

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: 2086.31

Molecular Weight (Monoisotopic): 2085.0408

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References

1. Sun G, Zhao Y, Yuan L, Lu K..  (2022)  Design, synthesis and properties of peptide inhibitors based on BRCA1^856-871.,  72  [PMID:35716865] [10.1016/j.bmcl.2022.128859]

Source

Source(1):

• Scientific Literature