(4S,7S,13S,16S,19S,22S)-22-((S)-2-((S)-2-((2S,3S)-2-acetamido-3-methylpentanamido)propanamido)-5-amino-5-oxopentanamido)-4-(((S)-1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl)-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: ALA5283370

Chembl Id: CHEMBL5283370

Max Phase: Preclinical

Molecular Formula: C59H95N19O19

Molecular Weight: 1374.52

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(C)=O)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

Standard InChI:  InChI=1S/C59H95N19O19/c1-7-29(3)46(56(96)68-28-42(81)71-40(27-45(86)87)55(95)76-38(20-23-44(84)85)53(93)77-39(48(61)88)26-33-14-10-9-11-15-33)78-54(94)35(17-13-25-67-59(64)65)74-50(90)34(16-12-24-66-58(62)63)73-52(92)37(19-22-43(82)83)75-51(91)36(18-21-41(60)80)72-49(89)31(5)69-57(97)47(30(4)8-2)70-32(6)79/h9-11,14-15,29-31,34-40,46-47H,7-8,12-13,16-28H2,1-6H3,(H2,60,80)(H2,61,88)(H,68,96)(H,69,97)(H,70,79)(H,71,81)(H,72,89)(H,73,92)(H,74,90)(H,75,91)(H,76,95)(H,77,93)(H,78,94)(H,82,83)(H,84,85)(H,86,87)(H4,62,63,66)(H4,64,65,67)/t29-,30-,31-,34-,35-,36-,37-,38-,39-,40-,46-,47-/m0/s1

Standard InChI Key:  AZCWDMYQBZRUGM-ZTPUOJGYSA-N

Alternative Forms

1. Parent:

   

   ALA5283370

   ---

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: 1374.52

Molecular Weight (Monoisotopic): 1373.7052

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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