(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-(nicotinamido)propanamido)-4-methylpentanamido)pentanediamide

ID: ALA5197296

Chembl Id: CHEMBL5197296

PubChem CID: 168288508

Max Phase: Preclinical

Molecular Formula: C94H140N26O24

Molecular Weight: 2018.31

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cccnc1)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/C94H140N26O24/c1-50(2)42-64(112-87(138)66(45-56-29-31-58(124)32-30-56)111-78(129)57-24-17-39-103-47-57)85(136)110-62(33-35-72(97)125)81(132)114-68(46-74(99)127)88(139)119-76(53(6)123)92(143)115-67(44-55-22-11-8-12-23-55)86(137)107-60(26-14-16-38-96)83(134)118-75(51(3)4)91(142)117-70(49-122)89(140)108-59(25-13-15-37-95)79(130)106-61(27-18-40-104-94(101)102)80(131)109-63(34-36-73(98)126)82(133)116-69(48-121)90(141)113-65(43-54-20-9-7-10-21-54)84(135)105-52(5)93(144)120-41-19-28-71(120)77(100)128/h7-12,17,20-24,29-32,39,47,50-53,59-71,75-76,121-124H,13-16,18-19,25-28,33-38,40-46,48-49,95-96H2,1-6H3,(H2,97,125)(H2,98,126)(H2,99,127)(H2,100,128)(H,105,135)(H,106,130)(H,107,137)(H,108,140)(H,109,131)(H,110,136)(H,111,129)(H,112,138)(H,113,141)(H,114,132)(H,115,143)(H,116,133)(H,117,142)(H,118,134)(H,119,139)(H4,101,102,104)/t52-,53+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,75-,76-/m0/s1

Standard InChI Key:  AOJMUBAEFHUBQZ-ZMLRHELBSA-N

Alternative Forms

1. Parent:

   

   ALA5197296

   ---

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: 2018.31

Molecular Weight (Monoisotopic): 2017.0534

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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