4-((7-iodoquinolin-4-yl)amino)-2-((methyl(octyl)amino)methyl)phenol

ID: ALA5281554

Chembl Id: CHEMBL5281554

Max Phase: Preclinical

Molecular Formula: C25H32IN3O

Molecular Weight: 517.46

Names and Identifiers

Canonical SMILES:  CCCCCCCCN(C)Cc1cc(Nc2ccnc3cc(I)ccc23)ccc1O

Standard InChI:  InChI=1S/C25H32IN3O/c1-3-4-5-6-7-8-15-29(2)18-19-16-21(10-12-25(19)30)28-23-13-14-27-24-17-20(26)9-11-22(23)24/h9-14,16-17,30H,3-8,15,18H2,1-2H3,(H,27,28)

Standard InChI Key:  WPIFHPUIKCUYNG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5281554

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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: 517.46

Molecular Weight (Monoisotopic): 517.1590

AlogP: 7.08

#Rotatable Bonds: 11

Polar Surface Area: 48.39

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.11

CX Basic pKa: 10.20

CX LogP: 6.49

CX LogD: 4.98

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.16

Np Likeness Score: -0.91

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