ID: ALA127545

Max Phase: Preclinical

Molecular Formula: C17H13NO

Molecular Weight: 247.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1ccccc1/C=C/c1ccc2ccccc2n1

Standard InChI:  InChI=1S/C17H13NO/c19-17-8-4-2-6-14(17)10-12-15-11-9-13-5-1-3-7-16(13)18-15/h1-12,19H/b12-10+

Standard InChI Key:  NXNDEWNGCMCWMA-ZRDIBKRKSA-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: 247.30

Molecular Weight (Monoisotopic): 247.0997

AlogP: 4.11

#Rotatable Bonds: 2

Polar Surface Area: 33.12

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.30

CX Basic pKa: 4.01

CX LogP: 4.40

CX LogD: 4.40

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.74

Np Likeness Score: -0.31

References

1. Zamboni R, Belley M, Champion E, Charette L, DeHaven R, Frenette R, Gauthier JY, Jones TR, Leger S, Masson P..  (1992)  Development of a novel series of styrylquinoline compounds as high-affinity leukotriene D4 receptor antagonists: synthetic and structure-activity studies leading to the discovery of (+-)-3-[[[3-[2-(7-chloro-2-quinolinyl)-(E)-ethenyl]phenyl][[3- (dimethylamino)-3-oxopropyl]thio]methyl]thio]propionic acid.,  35  (21): [PMID:1331447] [10.1021/jm00099a011]

2. Gagnidze K, Sachchidanand, Rozenfeld R, Mezei M, Zhou MM, Devi LA..  (2008)  Homology modeling and site-directed mutagenesis to identify selective inhibitors of endothelin-converting enzyme-2.,  51  (12): [PMID:18507370] [10.1021/jm7015478]

3. 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