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

ID: ALA4217636

Chembl Id: CHEMBL4217636

PubChem CID: 145973564

Max Phase: Preclinical

Molecular Formula: C20H9Cl4NO2S

Molecular Weight: 469.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccccc1/C=C/c1ccsc1

Standard InChI:  InChI=1S/C20H9Cl4NO2S/c21-15-13-14(16(22)18(24)17(15)23)20(27)25(19(13)26)12-4-2-1-3-11(12)6-5-10-7-8-28-9-10/h1-9H/b6-5+

Standard InChI Key:  KCFGMUPMJUNNCN-AATRIKPKSA-N

Alternative Forms

1. Parent:

   

   ALA4217636

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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: 469.18

Molecular Weight (Monoisotopic): 466.9108

AlogP: 7.33

#Rotatable Bonds: 3

Polar Surface Area: 37.38

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.11

CX LogD: 7.11

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.23

Np Likeness Score: -0.93

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