4,5,6,7-Tetrafluoro-2-indan-2-ylmethyl-isoindole-1,3-dione

ID: ALA288264

Chembl Id: CHEMBL288264

PubChem CID: 44283362

Max Phase: Preclinical

Molecular Formula: C18H11F4NO2

Molecular Weight: 349.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1c2c(F)c(F)c(F)c(F)c2C(=O)N1CC1Cc2ccccc2C1

Standard InChI:  InChI=1S/C18H11F4NO2/c19-13-11-12(14(20)16(22)15(13)21)18(25)23(17(11)24)7-8-5-9-3-1-2-4-10(9)6-8/h1-4,8H,5-7H2

Standard InChI Key:  BJHCSMTURMMOQP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA288264

   2-(2,3-dihydro-1H-inden-2-ylmethyl)-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: 349.28

Molecular Weight (Monoisotopic): 349.0726

AlogP: 3.25

#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: 3.92

CX LogD: 3.92

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.36

Np Likeness Score: -0.48

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