(4S,7S,13S,16S,19S,22S)-4-(((S)-1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl)-22-((S)-5-amino-2-((S)-2-((2S,3S)-3-methyl-2-palmitamidopentanamido)propanamido)-5-oxopentanamido)-13-((S)-sec-butyl)-7-(carboxymethyl)-16,19-bis(3-guanidinopropyl)-6,9,12,15,18,21-hexaoxo-5,8,11,14,17,20-hexaazapentacosanedioic acid

ID: ALA5278443

Chembl Id: CHEMBL5278443

Max Phase: Preclinical

Molecular Formula: C73H123N19O19

Molecular Weight: 1570.90

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)CC)[C@@H](C)CC

Standard InChI:  InChI=1S/C73H123N19O19/c1-7-10-11-12-13-14-15-16-17-18-19-20-24-31-55(94)91-61(44(5)9-3)71(111)83-45(6)63(103)85-49(32-35-54(74)93)65(105)88-50(33-36-57(96)97)66(106)86-47(29-25-38-80-72(76)77)64(104)87-48(30-26-39-81-73(78)79)68(108)92-60(43(4)8-2)70(110)82-42-56(95)84-53(41-59(100)101)69(109)89-51(34-37-58(98)99)67(107)90-52(62(75)102)40-46-27-22-21-23-28-46/h21-23,27-28,43-45,47-53,60-61H,7-20,24-26,29-42H2,1-6H3,(H2,74,93)(H2,75,102)(H,82,110)(H,83,111)(H,84,95)(H,85,103)(H,86,106)(H,87,104)(H,88,105)(H,89,109)(H,90,107)(H,91,94)(H,92,108)(H,96,97)(H,98,99)(H,100,101)(H4,76,77,80)(H4,78,79,81)/t43-,44-,45-,47-,48-,49-,50-,51-,52-,53-,60-,61-/m0/s1

Standard InChI Key:  WLSMWHKXZYJJHE-AFSLGNRESA-N

Alternative Forms

1. Parent:

   

   ALA5278443

   ---

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: 1570.90

Molecular Weight (Monoisotopic): 1569.9243

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References

1. Liu T, Wu Z, He Y, Xiao Y, Xia C..  (2020)  Single and dual target inhibitors based on Bcl-2: Promising anti-tumor agents for cancer therapy.,  201  [PMID:32563811] [10.1016/j.ejmech.2020.112446]

Source

Source(1):

• Scientific Literature