2-(2,6-Dichloro-benzyl)-isoindole-1,3-dione

ID: ALA36224

Chembl Id: CHEMBL36224

PubChem CID: 894059

Max Phase: Preclinical

Molecular Formula: C15H9Cl2NO2

Molecular Weight: 306.15

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1c2ccccc2C(=O)N1Cc1c(Cl)cccc1Cl

Standard InChI:  InChI=1S/C15H9Cl2NO2/c16-12-6-3-7-13(17)11(12)8-18-14(19)9-4-1-2-5-10(9)15(18)20/h1-7H,8H2

Standard InChI Key:  JNFDOPJOQUZGCL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA36224

   2-(2,6-dichlorobenzyl)-1H-isoindole-1,3(2H)-dione

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: 306.15

Molecular Weight (Monoisotopic): 305.0010

AlogP: 3.79

#Rotatable Bonds: 2

Polar Surface Area: 37.38

Molecular Species: ┄

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.79

Np Likeness Score: -1.08

References

1. Miyachi H, Azuma A, Kitamoto T, Hayashi K, Kato S, Koga M, Sato B, Hashimoto Y.  (1997)  Potent novel nonsteroidal androgen antagonists with a phthalimide skeleton,  7  (11): [10.1016/S0960-894X(97)00249-7]

Source

Source(1):

• Scientific Literature