N-(2-chloro-6-methylphenyl)-2-((6-(4-(2-((2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)thio)acetyl)piperazin-1-yl)-2-methylpyrimidin-4-yl)amino)thiazole-5-carboxamide

ID: ALA4875587

PubChem CID: 153351687

Max Phase: Preclinical

Molecular Formula: C35H34ClN9O5S2

Molecular Weight: 760.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)CSc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)n1

Standard InChI:  InChI=1S/C35H34ClN9O5S2/c1-19-5-3-7-23(36)31(19)42-33(49)26-16-37-35(52-26)40-27-15-28(39-20(2)38-27)43-11-13-44(14-12-43)30(47)18-51-25-8-4-6-21-22(25)17-45(34(21)50)24-9-10-29(46)41-32(24)48/h3-8,15-16,24H,9-14,17-18H2,1-2H3,(H,42,49)(H,41,46,48)(H,37,38,39,40)

Standard InChI Key:  YPUFMWKOTXCGRO-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4875587

   ---

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: 760.30

Molecular Weight (Monoisotopic): 759.1813

AlogP: 4.40

#Rotatable Bonds: 9

Polar Surface Area: 169.83

Molecular Species: BASE

HBA: 12

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.49

CX Basic pKa: 10.11

CX LogP: 4.12

CX LogD: 4.04

Aromatic Rings: 4

Heavy Atoms: 52

QED Weighted: 0.16

Np Likeness Score: -1.66

References

1. Liu H, Ding X, Liu L, Mi Q, Zhao Q, Shao Y, Ren C, Chen J, Kong Y, Qiu X, Elvassore N, Yang X, Yin Q, Jiang B..  (2021)  Discovery of novel BCR-ABL PROTACs based on the cereblon E3 ligase design, synthesis, and biological evaluation.,  223  [PMID:34217059] [10.1016/j.ejmech.2021.113645]

Source

Source(1):

• Scientific Literature