ID: ALA196068

Max Phase: Preclinical

Molecular Formula: C18H17NO3

Molecular Weight: 295.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2cccc3c(OC)cc(OC)nc23)cc1

Standard InChI:  InChI=1S/C18H17NO3/c1-20-13-9-7-12(8-10-13)14-5-4-6-15-16(21-2)11-17(22-3)19-18(14)15/h4-11H,1-3H3

Standard InChI Key:  GKVGKQHUZLAOTH-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: 295.34

Molecular Weight (Monoisotopic): 295.1208

AlogP: 3.93

#Rotatable Bonds: 4

Polar Surface Area: 40.58

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.28

CX LogP: 3.90

CX LogD: 3.90

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.73

Np Likeness Score: -0.44

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