(1-Ethyl-pyrrolidin-2-ylmethyl)-(2-m-tolyl-quinolin-4-yl)-amine

ID: ALA282714

Chembl Id: CHEMBL282714

Cas Number: 510755-30-3

PubChem CID: 10936898

Max Phase: Preclinical

Molecular Formula: C23H27N3

Molecular Weight: 345.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1CCCC1CNc1cc(-c2cccc(C)c2)nc2ccccc12

Standard InChI:  InChI=1S/C23H27N3/c1-3-26-13-7-10-19(26)16-24-23-15-22(18-9-6-8-17(2)14-18)25-21-12-5-4-11-20(21)23/h4-6,8-9,11-12,14-15,19H,3,7,10,13,16H2,1-2H3,(H,24,25)

Standard InChI Key:  WVFLEKMMHRIDDB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA282714

   4-Quinolinamine, N-[(1-ethyl-2-pyrrolidinyl)methyl]-2-(3-methylphenyl)-

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: 345.49

Molecular Weight (Monoisotopic): 345.2205

AlogP: 5.11

#Rotatable Bonds: 5

Polar Surface Area: 28.16

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.61

CX LogP: 4.99

CX LogD: 2.54

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.70

Np Likeness Score: -1.19

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