ID: ALA4172429

Max Phase: Preclinical

Molecular Formula: C18H17NO2

Molecular Weight: 279.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCOc1ccc(-c2c[nH]c3ccccc3c2=O)cc1

Standard InChI:  InChI=1S/C18H17NO2/c1-2-11-21-14-9-7-13(8-10-14)16-12-19-17-6-4-3-5-15(17)18(16)20/h3-10,12H,2,11H2,1H3,(H,19,20)

Standard InChI Key:  SLFCVJDUVDUHLK-UHFFFAOYSA-N

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

Properties

Molecular Weight: 279.34

Molecular Weight (Monoisotopic): 279.1259

AlogP: 3.98

#Rotatable Bonds: 4

Polar Surface Area: 42.09

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.61

CX LogP: 4.34

CX LogD: 4.34

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.78

Np Likeness Score: -0.26

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