1-(2-Azepan-1-ylethyl)-3-(4-propoxyphenyl)quinolin-4(1H)-one

ID: ALA4164902

Chembl Id: CHEMBL4164902

PubChem CID: 145959324

Max Phase: Preclinical

Molecular Formula: C26H32N2O2

Molecular Weight: 404.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCOc1ccc(-c2cn(CCN3CCCCCC3)c3ccccc3c2=O)cc1

Standard InChI:  InChI=1S/C26H32N2O2/c1-2-19-30-22-13-11-21(12-14-22)24-20-28(18-17-27-15-7-3-4-8-16-27)25-10-6-5-9-23(25)26(24)29/h5-6,9-14,20H,2-4,7-8,15-19H2,1H3

Standard InChI Key:  VVJDLXXKAPAQQP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4164902

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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: 404.55

Molecular Weight (Monoisotopic): 404.2464

AlogP: 5.33

#Rotatable Bonds: 7

Polar Surface Area: 34.47

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.35

CX LogP: 5.49

CX LogD: 3.55

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.53

Np Likeness Score: -0.88

References

1. Cannalire R, Machado D, Felicetti T, Santos Costa S, Massari S, Manfroni G, Barreca ML, Tabarrini O, Couto I, Viveiros M, Sabatini S, Cecchetti V..  (2017)  Natural isoflavone biochanin A as a template for the design of new and potent 3-phenylquinolone efflux inhibitors against Mycobacterium avium.,  140  [PMID:28964936] [10.1016/j.ejmech.2017.09.014]

Source

Source(1):

• Scientific Literature