2-(2-Acetyl-3-oxo-butyl)-isoindole-1,3-dione

ID: ALA35169

Chembl Id: CHEMBL35169

Cas Number: 41935-27-7

PubChem CID: 373268

Max Phase: Preclinical

Molecular Formula: C14H13NO4

Molecular Weight: 259.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)C(CN1C(=O)c2ccccc2C1=O)C(C)=O

Standard InChI:  InChI=1S/C14H13NO4/c1-8(16)12(9(2)17)7-15-13(18)10-5-3-4-6-11(10)14(15)19/h3-6,12H,7H2,1-2H3

Standard InChI Key:  XIMLYUAJDIUXCV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA35169

   2-(2-acetyl-3-oxobutyl)-2,3-dihydro-1H-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: 259.26

Molecular Weight (Monoisotopic): 259.0845

AlogP: 1.08

#Rotatable Bonds: 4

Polar Surface Area: 71.52

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.28

CX Basic pKa: ┄

CX LogP: 1.03

CX LogD: 1.03

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.60

Np Likeness Score: -0.45

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]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays