2-(8-(benzo[d]thiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl)-5-(3-(4-((S)-24-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)pyrrolidine-1-carbonyl)-25,25-dimethyl-22-oxo-4,7,10,13,16,19-hexaoxa-23-azahexacos-1-yn-1-yl)phenoxy)propyl)thiazole-4-carboxylic acid

ID: ALA5205953

Chembl Id: CHEMBL5205953

PubChem CID: 154571996

Max Phase: Preclinical

Molecular Formula: C68H80N8O14S3

Molecular Weight: 1329.63

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCC#Cc2ccc(OCCCc3sc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)cc2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C68H80N8O14S3/c1-45-60(91-44-70-45)49-20-16-47(17-21-49)41-69-63(80)55-40-50(77)42-76(55)64(81)61(68(2,3)4)72-58(78)25-29-85-31-33-87-35-37-89-39-38-88-36-34-86-32-30-84-27-8-10-46-18-22-51(23-19-46)90-28-9-15-57-59(65(82)83)73-67(93-57)75-26-24-48-11-7-12-52(53(48)43-75)62(79)74-66-71-54-13-5-6-14-56(54)92-66/h5-7,11-14,16-23,44,50,55,61,77H,9,15,24-43H2,1-4H3,(H,69,80)(H,72,78)(H,82,83)(H,71,74,79)/t50-,55+,61-/m1/s1

Standard InChI Key:  LOJJAKUNUJJOKC-MXEISZGISA-N

Alternative Forms

1. Parent:

   

   ALA5205953

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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: 1329.63

Molecular Weight (Monoisotopic): 1328.4956

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References

1. Zhang Z, Bai L, Hou L, Deng H, Luan S, Liu D, Huang M, Zhao L..  (2022)  Trends in targeting Bcl-2 anti-apoptotic proteins for cancer treatment.,  232  [PMID:35182816] [10.1016/j.ejmech.2022.114184]

Source

Source(1):

• Scientific Literature