N'-[2-(4-Fluoro-phenyl)-quinolin-4-yl]-N,N-dimethyl-ethane-1,2-diamine

ID: ALA300659

Chembl Id: CHEMBL300659

Cas Number: 133671-46-2

PubChem CID: 453051

Max Phase: Preclinical

Molecular Formula: C19H20FN3

Molecular Weight: 309.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCNc1cc(-c2ccc(F)cc2)nc2ccccc12

Standard InChI:  InChI=1S/C19H20FN3/c1-23(2)12-11-21-19-13-18(14-7-9-15(20)10-8-14)22-17-6-4-3-5-16(17)19/h3-10,13H,11-12H2,1-2H3,(H,21,22)

Standard InChI Key:  WUUSWESBGKCYHF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA300659

   1,2-Ethanediamine, N'-(2-(4-fluorophenyl)-4-quinolinyl)-N,N-dimethyl-

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: 309.39

Molecular Weight (Monoisotopic): 309.1641

AlogP: 4.01

#Rotatable Bonds: 5

Polar Surface Area: 28.16

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.90

CX LogP: 3.80

CX LogD: 1.97

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.77

Np Likeness Score: -1.52

References

1. Strekowski L, Mokrosz JL, Honkan VA, Czarny A, Cegla MT, Wydra RL, Patterson SE, Schinazi RF..  (1991)  Synthesis and quantitative structure-activity relationship analysis of 2-(aryl or heteroaryl)quinolin-4-amines, a new class of anti-HIV-1 agents.,  34  (5): [PMID:2033597] [10.1021/jm00109a031]

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