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

ID: ALA5275329

Chembl Id: CHEMBL5275329

Max Phase: Preclinical

Molecular Formula: C20H22IN3O

Molecular Weight: 447.32

Names and Identifiers

Canonical SMILES:  CCN(CC)Cc1cc(Nc2ccnc3cc(I)ccc23)ccc1O

Standard InChI:  InChI=1S/C20H22IN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)

Standard InChI Key:  LIFIXEDAQAQTEK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5275329

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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: 447.32

Molecular Weight (Monoisotopic): 447.0808

AlogP: 5.13

#Rotatable Bonds: 6

Polar Surface Area: 48.39

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.10

CX Basic pKa: 10.17

CX LogP: 4.12

CX LogD: 2.63

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.41

Np Likeness Score: -1.18

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