2-(4-chloro-5-(cyclopentyloxy)-2-fluorophenyl)-3-hydroxyoctahydro-1H-isoindol-1-one

ID: ALA2252340

Chembl Id: CHEMBL2252340

PubChem CID: 76333630

Max Phase: Preclinical

Molecular Formula: C19H23ClFNO3

Molecular Weight: 367.85

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C2CCCCC2C(O)N1c1cc(OC2CCCC2)c(Cl)cc1F

Standard InChI:  InChI=1S/C19H23ClFNO3/c20-14-9-15(21)16(10-17(14)25-11-5-1-2-6-11)22-18(23)12-7-3-4-8-13(12)19(22)24/h9-13,18,23H,1-8H2

Standard InChI Key:  WVRMSBDYZOMFDZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2252340

   2-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-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: 367.85

Molecular Weight (Monoisotopic): 367.1350

AlogP: 4.27

#Rotatable Bonds: 3

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: 4.10

CX LogD: 4.10

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.87

Np Likeness Score: -0.07

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