ID: ALA2207825

Max Phase: Preclinical

Molecular Formula: C19H17NO

Molecular Weight: 275.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1ccc(/C=C/c2ccc3ccccc3n2)cc1

Standard InChI:  InChI=1S/C19H17NO/c1-2-21-18-13-8-15(9-14-18)7-11-17-12-10-16-5-3-4-6-19(16)20-17/h3-14H,2H2,1H3/b11-7+

Standard InChI Key:  QCHWONNVVNJIFQ-YRNVUSSQSA-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: 275.35

Molecular Weight (Monoisotopic): 275.1310

AlogP: 4.80

#Rotatable Bonds: 4

Polar Surface Area: 22.12

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.02

CX LogP: 4.90

CX LogD: 4.90

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.68

Np Likeness Score: -0.79

References

1. Cieslik W, Musiol R, Nycz JE, Jampilek J, Vejsova M, Wolff M, Machura B, Polanski J..  (2012)  Contribution to investigation of antimicrobial activity of styrylquinolines.,  20  (24): [PMID:23159041] [10.1016/j.bmc.2012.10.027]

Source

Source(1):

• Scientific Literature