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

ID: ALA22020

Chembl Id: CHEMBL22020

PubChem CID: 11036856

Max Phase: Preclinical

Molecular Formula: C26H34N4

Molecular Weight: 402.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCCCNc1cc(-c2ccc(N3CCCCC3)cc2)nc2ccccc12

Standard InChI:  InChI=1S/C26H34N4/c1-29(2)17-9-6-16-27-26-20-25(28-24-11-5-4-10-23(24)26)21-12-14-22(15-13-21)30-18-7-3-8-19-30/h4-5,10-15,20H,3,6-9,16-19H2,1-2H3,(H,27,28)

Standard InChI Key:  JCDZONMMSRYCMB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA22020

   N',N'-dimethyl-N-[2-(4-piperidin-1-ylphenyl)quinolin-4-yl]butane-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: 402.59

Molecular Weight (Monoisotopic): 402.2783

AlogP: 5.65

#Rotatable Bonds: 8

Polar Surface Area: 31.40

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.79

CX LogP: 5.19

CX LogD: 2.33

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.49

Np Likeness Score: -1.30

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]

Source

Source(1):

• Scientific Literature