ID: ALA2207830

Max Phase: Preclinical

Molecular Formula: C19H17NO2

Molecular Weight: 291.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1ccc(/C=C/c2ccc3cccc(O)c3n2)cc1

Standard InChI:  InChI=1S/C19H17NO2/c1-2-22-17-12-7-14(8-13-17)6-10-16-11-9-15-4-3-5-18(21)19(15)20-16/h3-13,21H,2H2,1H3/b10-6+

Standard InChI Key:  SNNJJHHVACYNFC-UXBLZVDNSA-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: 291.35

Molecular Weight (Monoisotopic): 291.1259

AlogP: 4.51

#Rotatable Bonds: 4

Polar Surface Area: 42.35

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.82

CX Basic pKa: 4.28

CX LogP: 4.60

CX LogD: 4.58

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.77

Np Likeness Score: -0.53

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