(Z)-4,5,6,7-tetrachloro-2-(2-styrylphenyl)isoindoline-1,3-dione

ID: ALA4208321

Chembl Id: CHEMBL4208321

PubChem CID: 145975021

Max Phase: Preclinical

Molecular Formula: C22H11Cl4NO2

Molecular Weight: 463.15

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccccc1/C=C\c1ccccc1

Standard InChI:  InChI=1S/C22H11Cl4NO2/c23-17-15-16(18(24)20(26)19(17)25)22(29)27(21(15)28)14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-11H/b11-10-

Standard InChI Key:  JBICFNBLMNOMNL-KHPPLWFESA-N

Alternative Forms

1. Parent:

   

   ALA4208321

   ---

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: 463.15

Molecular Weight (Monoisotopic): 460.9544

AlogP: 7.27

#Rotatable Bonds: 3

Polar Surface Area: 37.38

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.33

CX LogD: 7.33

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.18

Np Likeness Score: -0.31

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]

2. Das B, Baidya ATK, Mathew AT, Yadav AK, Kumar R..  (2022)  Structural modification aimed for improving solubility of lead compounds in early phase drug discovery.,  56  [PMID:35033884] [10.1016/j.bmc.2022.116614]

Source

Source(1):

• Scientific Literature