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

ID: ALA416738

Chembl Id: CHEMBL416738

PubChem CID: 11121274

Max Phase: Preclinical

Molecular Formula: C21H24FN3

Molecular Weight: 337.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCCCNc1cc(-c2ccc(F)cc2)nc2ccccc12

Standard InChI:  InChI=1S/C21H24FN3/c1-25(2)14-6-5-13-23-21-15-20(16-9-11-17(22)12-10-16)24-19-8-4-3-7-18(19)21/h3-4,7-12,15H,5-6,13-14H2,1-2H3,(H,23,24)

Standard InChI Key:  RWJQGOUHQORFPE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA416738

   N-[2-(4-fluorophenyl)quinolin-4-yl]-N',N'-dimethylbutane-1,4-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: 337.44

Molecular Weight (Monoisotopic): 337.1954

AlogP: 4.79

#Rotatable Bonds: 7

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: 9.79

CX LogP: 4.38

CX LogD: 1.63

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.63

Np Likeness Score: -1.37

References

1. Strekowski L, Say M, Henary M, Ruiz P, Manzel L, Macfarlane DE, Bojarski AJ..  (2003)  Synthesis and activity of substituted 2-phenylquinolin-4-amines, antagonists of immunostimulatory CpG-oligodeoxynucleotides.,  46  (7): [PMID:12646034] [10.1021/jm020374y]

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]

3. 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