4-((7-chloroquinolin-4-yl)amino)-2-((hexylamino)methyl)phenol

ID: ALA5281963

Chembl Id: CHEMBL5281963

Max Phase: Preclinical

Molecular Formula: C22H26ClN3O

Molecular Weight: 383.92

Names and Identifiers

Canonical SMILES:  CCCCCCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O

Standard InChI:  InChI=1S/C22H26ClN3O/c1-2-3-4-5-11-24-15-16-13-18(7-9-22(16)27)26-20-10-12-25-21-14-17(23)6-8-19(20)21/h6-10,12-14,24,27H,2-5,11,15H2,1H3,(H,25,26)

Standard InChI Key:  AZWOBWYYQGVYOY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5281963

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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: 383.92

Molecular Weight (Monoisotopic): 383.1764

AlogP: 6.01

#Rotatable Bonds: 9

Polar Surface Area: 57.18

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.20

CX Basic pKa: 10.51

CX LogP: 4.77

CX LogD: 3.15

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.31

Np Likeness Score: -0.72

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