6-((4-Chlorobenzyl)oxy)quinolin-2-amine

ID: ALA4543070

Chembl Id: CHEMBL4543070

PubChem CID: 155551735

Max Phase: Preclinical

Molecular Formula: C16H13ClN2O

Molecular Weight: 284.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ccc2cc(OCc3ccc(Cl)cc3)ccc2n1

Standard InChI:  InChI=1S/C16H13ClN2O/c17-13-4-1-11(2-5-13)10-20-14-6-7-15-12(9-14)3-8-16(18)19-15/h1-9H,10H2,(H2,18,19)

Standard InChI Key:  SYOKEJTYVIRUBK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4543070

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 284.75

Molecular Weight (Monoisotopic): 284.0716

AlogP: 4.05

#Rotatable Bonds: 3

Polar Surface Area: 48.14

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.24

CX LogP: 4.07

CX LogD: 4.04

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.79

Np Likeness Score: -0.72

References

1. Solbak SMØ, Zang J, Narayanan D, Høj LJ, Bucciarelli S, Softley C, Meier S, Langkilde AE, Gotfredsen CH, Sattler M, Bach A..  (2020)  Developing Inhibitors of the p47phox-p22phox Protein-Protein Interaction by Fragment-Based Drug Discovery.,  63  (3): [PMID:31922756] [10.1021/acs.jmedchem.9b01492]

Source

Source(1):

• Scientific Literature