2-(4-chloro-2-fluoro-5-methoxyphenyl)-3-hydroxyoctahydro-1H-isoindol-1-one

ID: ALA2252342

Chembl Id: CHEMBL2252342

PubChem CID: 76319158

Max Phase: Preclinical

Molecular Formula: C15H17ClFNO3

Molecular Weight: 313.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(N2C(=O)C3CCCCC3C2O)c(F)cc1Cl

Standard InChI:  InChI=1S/C15H17ClFNO3/c1-21-13-7-12(11(17)6-10(13)16)18-14(19)8-4-2-3-5-9(8)15(18)20/h6-9,14,19H,2-5H2,1H3

Standard InChI Key:  GTLKSCUQLBJPJS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2252342

   2-(4-chloro-2-fluoro-5-methoxyphenyl)-3-hydroxy-3a,4,5,6,7,7a-hexahydro-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: 313.76

Molecular Weight (Monoisotopic): 313.0881

AlogP: 2.96

#Rotatable Bonds: 2

Polar Surface Area: 49.77

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.02

CX Basic pKa:

CX LogP: 2.75

CX LogD: 2.75

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.91

Np Likeness Score: -0.31

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