4-((7-chloro-3-phenoxyquinolin-4-yl)amino)-2-((diethylamino)methyl)phenol

ID: ALA5287023

Chembl Id: CHEMBL5287023

Max Phase: Preclinical

Molecular Formula: C26H26ClN3O2

Molecular Weight: 447.97

Names and Identifiers

Canonical SMILES:  CCN(CC)Cc1cc(Nc2c(Oc3ccccc3)cnc3cc(Cl)ccc23)ccc1O

Standard InChI:  InChI=1S/C26H26ClN3O2/c1-3-30(4-2)17-18-14-20(11-13-24(18)31)29-26-22-12-10-19(27)15-23(22)28-16-25(26)32-21-8-6-5-7-9-21/h5-16,31H,3-4,17H2,1-2H3,(H,28,29)

Standard InChI Key:  MJWOTTGEAPQKMB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5287023

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 447.97

Molecular Weight (Monoisotopic): 447.1714

AlogP: 6.97

#Rotatable Bonds: 8

Polar Surface Area: 57.62

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.07

CX Basic pKa: 10.15

CX LogP: 5.28

CX LogD: 3.86

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.29

Np Likeness Score: -0.98

References

1. Kaur R, Kumar K..  (2021)  Synthetic and medicinal perspective of quinolines as antiviral agents.,  215  [PMID:33609889] [10.1016/j.ejmech.2021.113220]

Source

Source(1):

• Scientific Literature