(E)-4,5,6,7-tetrachloro-2-(2-(2-(thiazol-2-yl)vinyl)phenyl)isoindoline-1,3-dione

ID: ALA4204457

Chembl Id: CHEMBL4204457

PubChem CID: 145975104

Max Phase: Preclinical

Molecular Formula: C19H8Cl4N2O2S

Molecular Weight: 470.16

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccccc1/C=C/c1nccs1

Standard InChI:  InChI=1S/C19H8Cl4N2O2S/c20-14-12-13(15(21)17(23)16(14)22)19(27)25(18(12)26)10-4-2-1-3-9(10)5-6-11-24-7-8-28-11/h1-8H/b6-5+

Standard InChI Key:  PRWXVIIRASLOJH-AATRIKPKSA-N

Alternative Forms

1. Parent:

   

   ALA4204457

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 470.16

Molecular Weight (Monoisotopic): 467.9061

AlogP: 6.73

#Rotatable Bonds: 3

Polar Surface Area: 50.27

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.74

CX LogP: 6.22

CX LogD: 6.22

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.24

Np Likeness Score: -0.95

References

1. Nomura S, Endo-Umeda K, Fujii S, Makishima M, Hashimoto Y, Ishikawa M..  (2018)  Structural development of tetrachlorophthalimides as liver X receptor β (LXRβ)-selective agonists with improved aqueous solubility.,  28  (4): [PMID:29398545] [10.1016/j.bmcl.2017.12.024]

Source

Source(1):

• Scientific Literature