ID: ALA195885

Max Phase: Preclinical

Molecular Formula: C17H15NO2

Molecular Weight: 265.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(OC)c2cccc(-c3ccccc3)c2n1

Standard InChI:  InChI=1S/C17H15NO2/c1-19-15-11-16(20-2)18-17-13(9-6-10-14(15)17)12-7-4-3-5-8-12/h3-11H,1-2H3

Standard InChI Key:  IIFFPFJQNLDZJC-UHFFFAOYSA-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: 265.31

Molecular Weight (Monoisotopic): 265.1103

AlogP: 3.92

#Rotatable Bonds: 3

Polar Surface Area: 31.35

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.27

CX LogP: 4.06

CX LogD: 4.06

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.72

Np Likeness Score: -0.45

References

1. Rossiter S, Péron JM, Whitfield PJ, Jones K..  (2005)  Synthesis and anthelmintic properties of arylquinolines with activity against drug-resistant nematodes.,  15  (21): [PMID:16165359] [10.1016/j.bmcl.2005.07.044]

Source

Source(1):

• Scientific Literature