2-(2,4-dichloro-5-ethoxyphenyl)-2,3,4,5,6,7-hexahydro-1H-isoindol-1-one

ID: ALA2252319

Chembl Id: CHEMBL2252319

PubChem CID: 76329991

Max Phase: Preclinical

Molecular Formula: C16H17Cl2NO2

Molecular Weight: 326.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1cc(N2CC3=C(CCCC3)C2=O)c(Cl)cc1Cl

Standard InChI:  InChI=1S/C16H17Cl2NO2/c1-2-21-15-8-14(12(17)7-13(15)18)19-9-10-5-3-4-6-11(10)16(19)20/h7-8H,2-6,9H2,1H3

Standard InChI Key:  QIJLWVBFQWZRJH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2252319

   2-(2,4-dichloro-5-ethoxyphenyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one

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: 326.22

Molecular Weight (Monoisotopic): 325.0636

AlogP: 4.61

#Rotatable Bonds: 3

Polar Surface Area: 29.54

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.89

CX Basic pKa:

CX LogP: 3.93

CX LogD: 3.93

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.81

Np Likeness Score: -0.60

References

1. Zhang L, Tan Y, Wang NX, Wu QY, Xi Z, Yang GF..  (2010)  Design, syntheses and 3D-QSAR studies of novel N-phenyl pyrrolidin-2-ones and N-phenyl-1H-pyrrol-2-ones as protoporphyrinogen oxidase inhibitors.,  18  (22): [PMID:20934343] [10.1016/j.bmc.2010.09.036]

Source

Source(1):

• Scientific Literature