3-(4-chlorophenyl)-N-(3,4-dimethylphenyl)-1-oxoisochromane-6-carboxamide

ID: ALA4577906

Chembl Id: CHEMBL4577906

Cas Number: 924818-33-7

PubChem CID: 16648749

Max Phase: Preclinical

Molecular Formula: C24H20ClNO3

Molecular Weight: 405.88

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)c2ccc3c(c2)CC(c2ccc(Cl)cc2)OC3=O)cc1C

Standard InChI:  InChI=1S/C24H20ClNO3/c1-14-3-9-20(11-15(14)2)26-23(27)17-6-10-21-18(12-17)13-22(29-24(21)28)16-4-7-19(25)8-5-16/h3-12,22H,13H2,1-2H3,(H,26,27)

Standard InChI Key:  WMGRTKLFMHNQKG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4577906

   PqsR/LasR-IN-1

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 405.88

Molecular Weight (Monoisotopic): 405.1132

AlogP: 5.66

#Rotatable Bonds: 3

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.32

CX LogD: 6.32

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.57

Np Likeness Score: -0.74

References

1. Hossain MA, Sattenapally N, Parikh HI, Li W, Rumbaugh KP, German NA..  (2020)  Design, synthesis, and evaluation of compounds capable of reducing Pseudomonas aeruginosa virulence.,  185  [PMID:31706639] [10.1016/j.ejmech.2019.111800]

Source

Source(1):

• Scientific Literature