ID: ALA2207826

Max Phase: Preclinical

Molecular Formula: C17H11Cl2N

Molecular Weight: 300.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1ccccc1/C=C/c1ccc2cccc(Cl)c2n1

Standard InChI:  InChI=1S/C17H11Cl2N/c18-15-6-2-1-4-12(15)8-10-14-11-9-13-5-3-7-16(19)17(13)20-14/h1-11H/b10-8+

Standard InChI Key:  MJTZWLUDHRUUIO-CSKARUKUSA-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: 300.19

Molecular Weight (Monoisotopic): 299.0269

AlogP: 5.71

#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: 2.45

CX LogP: 5.91

CX LogD: 5.91

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.59

Np Likeness Score: -1.13

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