(2S,4R)-N-(2-(2-(2-((1-(2-(4-((2-chloro-3-hydroxybenzyl)((1-(2-fluorophenyl)cyclopentyl)methyl)amino)phenoxy)ethyl)-1H-1,2,3-triazol-4-yl)methoxy)ethoxy)ethoxy)-4-(4-methylthiazol-5-yl)benzyl)-1-((S)-2-(1-fluorocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide

ID: ALA4869947

Chembl Id: CHEMBL4869947

Max Phase: Preclinical

Molecular Formula: C61H73ClF2N8O8S

Molecular Weight: 1151.82

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(CN(CC2(c3ccccc3F)CCCC2)c2ccc(OCCn3cc(COCCOCCOc4cc(-c5scnc5C)ccc4CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)C)nn3)cc2)c1Cl

Standard InChI:  InChI=1S/C60H71ClF2N8O9S/c1-39-53(81-38-65-39)40-14-15-41(32-64-55(74)49-31-45(72)35-71(49)56(75)54(58(2,3)4)66-57(76)60(63)22-23-60)51(30-40)80-29-28-77-26-27-78-36-43-34-70(68-67-43)24-25-79-46-18-16-44(17-19-46)69(33-42-10-9-13-50(73)52(42)61)37-59(20-7-8-21-59)47-11-5-6-12-48(47)62/h5-6,9-19,30,34,38,45,49,54,72-73H,7-8,20-29,31-33,35-37H2,1-4H3,(H,64,74)(H,66,76)/t45-,49+,54-/m1/s1

Standard InChI Key:  LDKOGDKHHNDSAU-FIQOJKKOSA-N

Alternative Forms

1. Parent:

   

   ALA4869947

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1151.82

Molecular Weight (Monoisotopic): 1150.4929

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References

1. Disch JS, Duffy JM, Lee ECY, Gikunju D, Chan B, Levin B, Monteiro MI, Talcott SA, Lau AC, Zhou F, Kozhushnyan A, Westlund NE, Mullins PB, Yu Y, von Rechenberg M, Zhang J, Arnautova YA, Liu Y, Zhang Y, McRiner AJ, Keefe AD, Kohlmann A, Clark MA, Cuozzo JW, Huguet C, Arora S..  (2021)  Bispecific Estrogen Receptor α Degraders Incorporating Novel Binders Identified Using DNA-Encoded Chemical Library Screening.,  64  (8.0): [PMID:33844532] [10.1021/acs.jmedchem.1c00127]

Source

Source(1):

• Scientific Literature