(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-[(1-oxidopyridin-1-ium-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: ALA5173567

Chembl Id: CHEMBL5173567

PubChem CID: 168272457

Max Phase: Preclinical

Molecular Formula: C94H140N26O25

Molecular Weight: 2034.31

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc[n+]([O-])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/C94H140N26O25/c1-50(2)42-64(111-87(138)66(45-56-29-31-58(124)32-30-56)110-78(129)57-24-18-40-119(145)47-57)85(136)109-62(33-35-72(97)125)81(132)113-68(46-74(99)127)88(139)118-76(53(6)123)92(143)114-67(44-55-22-11-8-12-23-55)86(137)106-60(26-14-16-38-96)83(134)117-75(51(3)4)91(142)116-70(49-122)89(140)107-59(25-13-15-37-95)79(130)105-61(27-17-39-103-94(101)102)80(131)108-63(34-36-73(98)126)82(133)115-69(48-121)90(141)112-65(43-54-20-9-7-10-21-54)84(135)104-52(5)93(144)120-41-19-28-71(120)77(100)128/h7-12,18,20-24,29-32,40,47,50-53,59-71,75-76,121-124H,13-17,19,25-28,33-39,41-46,48-49,95-96H2,1-6H3,(H2,97,125)(H2,98,126)(H2,99,127)(H2,100,128)(H,104,135)(H,105,130)(H,106,137)(H,107,140)(H,108,131)(H,109,136)(H,110,129)(H,111,138)(H,112,141)(H,113,132)(H,114,143)(H,115,133)(H,116,142)(H,117,134)(H,118,139)(H4,101,102,103)/t52-,53+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,75-,76-/m0/s1

Standard InChI Key:  SFKYTJJEZYGCTK-ZMLRHELBSA-N

Alternative Forms

1. Parent:

   

   ALA5173567

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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: 2034.31

Molecular Weight (Monoisotopic): 2033.0483

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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