N-(2-(dimethylamino)ethyl)-2-(2-fluoro-4-methoxyphenyl)quinolin-4-amine

ID: ALA225553

Chembl Id: CHEMBL225553

PubChem CID: 44421964

Max Phase: Preclinical

Molecular Formula: C20H22FN3O

Molecular Weight: 339.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc(NCCN(C)C)c3ccccc3n2)c(F)c1

Standard InChI:  InChI=1S/C20H22FN3O/c1-24(2)11-10-22-19-13-20(23-18-7-5-4-6-16(18)19)15-9-8-14(25-3)12-17(15)21/h4-9,12-13H,10-11H2,1-3H3,(H,22,23)

Standard InChI Key:  INWLRHHTHICJPI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA225553

   N-[2-(2-fluoro-4-methoxyphenyl)quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 339.41

Molecular Weight (Monoisotopic): 339.1747

AlogP: 4.02

#Rotatable Bonds: 6

Polar Surface Area: 37.39

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.88

CX LogP: 3.64

CX LogD: 2.12

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.74

Np Likeness Score: -1.36

References

1. Paliakov E, Henary M, Say M, Patterson SE, Parker A, Manzel L, Macfarlane DE, Bojarski AJ, Strekowski L..  (2007)  Fujita-Ban QSAR analysis and CoMFA study of quinoline antagonists of immunostimulatory CpG-oligodeoxynucleotides.,  15  (1): [PMID:17049254] [10.1016/j.bmc.2006.09.059]

2. Paliakov E, Henary M, Say M, Patterson SE, Parker A, Manzel L, Macfarlane DE, Bojarski AJ, Strekowski L..  (2007)  Fujita-Ban QSAR analysis and CoMFA study of quinoline antagonists of immunostimulatory CpG-oligodeoxynucleotides.,  15  (1): [PMID:17049254] [10.1016/j.bmc.2006.09.059]

Source

Source(1):

• Scientific Literature