2-Indan-2-ylmethyl-isoindole-1,3-dione

ID: ALA35003

Chembl Id: CHEMBL35003

PubChem CID: 23359982

Max Phase: Preclinical

Molecular Formula: C18H15NO2

Molecular Weight: 277.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1c2ccccc2C(=O)N1CC1Cc2ccccc2C1

Standard InChI:  InChI=1S/C18H15NO2/c20-17-15-7-3-4-8-16(15)18(21)19(17)11-12-9-13-5-1-2-6-14(13)10-12/h1-8,12H,9-11H2

Standard InChI Key:  OLKZKAAXHWDZPX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA35003

   2-(2,3-dihydro-1H-inden-2-ylmethyl)isoindole-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: 277.32

Molecular Weight (Monoisotopic): 277.1103

AlogP: 2.70

#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: 3.34

CX LogD: 3.34

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.79

Np Likeness Score: -0.46

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