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

ID: ALA4453859

Chembl Id: CHEMBL4453859

PubChem CID: 155524170

Max Phase: Preclinical

Molecular Formula: C25H22ClNO3

Molecular Weight: 419.91

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H22ClNO3/c1-15-4-10-21(12-16(15)2)27(3)24(28)18-7-11-22-19(13-18)14-23(30-25(22)29)17-5-8-20(26)9-6-17/h4-13,23H,14H2,1-3H3

Standard InChI Key:  QTTOGZFWZPWGER-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4453859

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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: 419.91

Molecular Weight (Monoisotopic): 419.1288

AlogP: 5.69

#Rotatable Bonds: 3

Polar Surface Area: 46.61

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.19

CX LogD: 6.19

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.51

Np Likeness Score: -0.78

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