2-(4-chloro-2-fluoro-5-methoxyphenyl)hexahydro-1H-isoindole-1,3(2H)-dione

ID: ALA2252337

Chembl Id: CHEMBL2252337

PubChem CID: 76315475

Max Phase: Preclinical

Molecular Formula: C15H15ClFNO3

Molecular Weight: 311.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(N2C(=O)C3CCCCC3C2=O)c(F)cc1Cl

Standard InChI:  InChI=1S/C15H15ClFNO3/c1-21-13-7-12(11(17)6-10(13)16)18-14(19)8-4-2-3-5-9(8)15(18)20/h6-9H,2-5H2,1H3

Standard InChI Key:  PPDJNYAZNSWLAP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2252337

   2-(4-Chloro-2-fluoro-5-methoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-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: 311.74

Molecular Weight (Monoisotopic): 311.0724

AlogP: 3.17

#Rotatable Bonds: 2

Polar Surface Area: 46.61

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.99

CX LogD: 2.99

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.79

Np Likeness Score: -0.92

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