2-(2,6-Dichloro-benzyl)-4,5,6,7-tetrafluoro-isoindole-1,3-dione

ID: ALA38320

Chembl Id: CHEMBL38320

PubChem CID: 44283361

Max Phase: Preclinical

Molecular Formula: C15H5Cl2F4NO2

Molecular Weight: 378.11

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1c2c(F)c(F)c(F)c(F)c2C(=O)N1Cc1c(Cl)cccc1Cl

Standard InChI:  InChI=1S/C15H5Cl2F4NO2/c16-6-2-1-3-7(17)5(6)4-22-14(23)8-9(15(22)24)11(19)13(21)12(20)10(8)18/h1-3H,4H2

Standard InChI Key:  VFFWBGWAHFVKDG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA38320

   2-[(2,6-Dichlorophenyl)methyl]-4,5,6,7-tetrafluoroisoindole-1,3-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: 378.11

Molecular Weight (Monoisotopic): 376.9633

AlogP: 4.35

#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: 4.42

CX LogD: 4.42

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.34

Np Likeness Score: -0.98

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