ID: ALA1761157

Max Phase: Preclinical

Molecular Formula: C18H18ClNO2

Molecular Weight: 280.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2cc[n+](CCc3ccccc3)cc2c1O.[Cl-]

Standard InChI:  InChI=1S/C18H17NO2.ClH/c1-21-17-8-7-15-10-12-19(13-16(15)18(17)20)11-9-14-5-3-2-4-6-14;/h2-8,10,12-13H,9,11H2,1H3;1H

Standard InChI Key:  CMRCGUDSMXFBEL-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: 280.35

Molecular Weight (Monoisotopic): 280.1332

AlogP: 3.08

#Rotatable Bonds: 4

Polar Surface Area: 33.34

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.25

CX Basic pKa:

CX LogP: -0.65

CX LogD: -0.70

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.75

Np Likeness Score: 0.41

References

1. Wang YX, Wang L, Xu YN, Li YH, Jiang JD, Si SY, Li YB, Ren G, Shan YQ, Hong B, Song DQ..  (2011)  Synthesis and structure-activity relationship of N-(2-arylethyl) isoquinoline derivatives as human scavenger receptor CD36 antagonists.,  46  (4): [PMID:21295889] [10.1016/j.ejmech.2011.01.022]

2. Wang YX, Li YH, Li YH, Gao RM, Wang HQ, Liu YX, Gao LM, Lu QN, Jiang JD, Song DQ..  (2011)  Synthesis, structure-activity relationship and in vitro biological evaluation of N-arylethyl isoquinoline derivatives as Coxsackievirus B3 inhibitors.,  21  (19): [PMID:21880491] [10.1016/j.bmcl.2011.08.002]

Source

Source(1):

• Scientific Literature