ID: ALA2207824

Max Phase: Preclinical

Molecular Formula: C17H12ClN

Molecular Weight: 265.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1ccccc1/C=C/c1ccc2ccccc2n1

Standard InChI:  InChI=1S/C17H12ClN/c18-16-7-3-1-5-13(16)9-11-15-12-10-14-6-2-4-8-17(14)19-15/h1-12H/b11-9+

Standard InChI Key:  XJNACXPBUBLQAH-PKNBQFBNSA-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: 265.74

Molecular Weight (Monoisotopic): 265.0658

AlogP: 5.06

#Rotatable Bonds: 2

Polar Surface Area: 12.89

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.02

CX LogP: 5.31

CX LogD: 5.31

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.63

Np Likeness Score: -1.09

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