(S)-N1-((2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S)-37-amino-11-(3-amino-3-oxopropyl)-17,26-bis(4-aminobutyl)-5,29-dibenzyl-1-((S)-2-carbamoylpyrrolidin-1-yl)-14-(3-guanidinopropyl)-32-((R)-1-hydroxyethyl)-8,20-bis(hydroxymethyl)-23-isopropyl-2-methyl-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecaoxo-3,6,9,12,15,18,21,24,27,30,33-undecaazaheptatriacontan-35-yl)-2-((S)-2-((S)-3-(4-hydroxyphenyl)-2-(2-(trifluoromethyl)nicotinamido)propanamido)-4-methylpentanamido)pentanediamide

ID: ALA5206783

Chembl Id: CHEMBL5206783

PubChem CID: 168295877

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)c1cccnc1C(F)(F)F)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)42-63(116-87(142)65(45-55-29-31-56(128)32-30-55)115-78(133)57-24-17-39-107-76(57)95(96,97)98)85(140)114-61(33-35-71(101)129)81(136)118-67(46-73(103)131)88(143)123-75(52(6)127)92(147)119-66(44-54-22-11-8-12-23-54)86(141)111-59(26-14-16-38-100)83(138)122-74(50(3)4)91(146)121-69(48-126)89(144)112-58(25-13-15-37-99)79(134)110-60(27-18-40-108-94(105)106)80(135)113-62(34-36-72(102)130)82(137)120-68(47-125)90(145)117-64(43-53-20-9-7-10-21-53)84(139)109-51(5)93(148)124-41-19-28-70(124)77(104)132/h7-12,17,20-24,29-32,39,49-52,58-70,74-75,125-128H,13-16,18-19,25-28,33-38,40-48,99-100H2,1-6H3,(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+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,74-,75-/m0/s1

Standard InChI Key:  OVOHMOQVRXXOEQ-ICIPKDGVSA-N

Alternative Forms

1. Parent:

   

   ALA5206783

   ---

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