4-(4-((5,5-dimethyl-2-phenylcyclohex-1-enyl)methyl)piperazin-1-yl)-N-(4-((2R)-4-(4-(4-(4-((2-(2-(2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-ylamino)ethoxy)ethoxy)methyl)-1H-1,2,3-triazol-1-yl)butanoyl)piperazin-1-yl)-1-(phenylthio)butan-2-ylamino)-3-(trifluoromethylsulfonyl)phenylsulfonyl)benzamide

ID: ALA5204319

Chembl Id: CHEMBL5204319

PubChem CID: 168294133

Max Phase: Preclinical

Molecular Formula: C71H83F3N12O12S3

Molecular Weight: 1449.71

Names and Identifiers

Canonical SMILES:  CC1(C)CCC(c2ccccc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCN(C(=O)CCCn6cc(COCCOCCNc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)nn6)CC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1

Standard InChI:  InChI=1S/C71H83F3N12O12S3/c1-70(2)28-26-57(49-11-5-3-6-12-49)51(44-70)45-82-34-36-83(37-35-82)54-20-18-50(19-21-54)66(89)79-101(95,96)56-22-23-59(62(43-56)100(93,94)71(72,73)74)76-52(48-99-55-13-7-4-8-14-55)27-31-81-32-38-84(39-33-81)64(88)17-10-30-85-46-53(78-80-85)47-98-42-41-97-40-29-75-60-16-9-15-58-65(60)69(92)86(68(58)91)61-24-25-63(87)77-67(61)90/h3-9,11-16,18-23,43,46,52,61,75-76H,10,17,24-42,44-45,47-48H2,1-2H3,(H,79,89)(H,77,87,90)/t52-,61?/m1/s1

Standard InChI Key:  OVONRCPOMOIJAO-ADXOFTSBSA-N

Alternative Forms

1. Parent:

   

   ALA5204319

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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: 1449.71

Molecular Weight (Monoisotopic): 1448.5368

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References

1. Zeng S, Huang W, Zheng X, Liyan Cheng, Zhang Z, Wang J, Shen Z..  (2021)  Proteolysis targeting chimera (PROTAC) in drug discovery paradigm: Recent progress and future challenges.,  210  [PMID:33160761] [10.1016/j.ejmech.2020.112981]

Source

Source(1):

• Scientific Literature