2-(2,6-dioxopiperidin-3-yl)-4-(2-((1-(2-(4-((5-hydroxy-2-(4-hydroxyphenyl)-3-methyl-1H-indol-1-yl)methyl)phenoxy)ethyl)-1H-1,2,3-triazol-4-yl)methoxy)ethoxy)isoindoline-1,3-dione

ID: ALA4873534

Chembl Id: CHEMBL4873534

PubChem CID: 164625401

Max Phase: Preclinical

Molecular Formula: C42H38N6O9

Molecular Weight: 770.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCn3cc(COCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)cc2)c2ccc(O)cc12

Standard InChI:  InChI=1S/C42H38N6O9/c1-25-33-21-30(50)11-14-34(33)47(39(25)27-7-9-29(49)10-8-27)22-26-5-12-31(13-6-26)56-18-17-46-23-28(44-45-46)24-55-19-20-57-36-4-2-3-32-38(36)42(54)48(41(32)53)35-15-16-37(51)43-40(35)52/h2-14,21,23,35,49-50H,15-20,22,24H2,1H3,(H,43,51,52)

Standard InChI Key:  FFVRYCZYVQRFPI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4873534

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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: 770.80

Molecular Weight (Monoisotopic): 770.2700

AlogP: 4.74

#Rotatable Bonds: 14

Polar Surface Area: 187.34

Molecular Species: NEUTRAL

HBA: 13

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.42

CX Basic pKa: ┄

CX LogP: 4.83

CX LogD: 4.82

Aromatic Rings: 6

Heavy Atoms: 57

QED Weighted: 0.10

Np Likeness Score: -0.78

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