N-(2-fluorobenzyl)quinolin-2-amine

ID: ALA381361

PubChem CID: 29052829

Max Phase: Preclinical

Molecular Formula: C16H13FN2

Molecular Weight: 252.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccccc1CNc1ccc2ccccc2n1

Standard InChI:  InChI=1S/C16H13FN2/c17-14-7-3-1-6-13(14)11-18-16-10-9-12-5-2-4-8-15(12)19-16/h1-10H,11H2,(H,18,19)

Standard InChI Key:  IAPXZJHFSYRYJT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    8.3236    1.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3224    0.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0372    0.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0354    2.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7508    1.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7516    0.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4669    0.5492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1819    0.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1771    1.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4612    2.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8980    0.5542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6108    0.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6076    1.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3213    2.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3185    3.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6019    3.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8866    3.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8930    2.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0368    1.7971    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0
  9 10  1  0
 10  5  2  0
  8 11  1  0
  2  3  2  0
 11 12  1  0
  5  6  1  0
 12 13  1  0
  3  6  1  0
 13 14  2  0
  6  7  2  0
 14 15  1  0
  1  2  1  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
  5  4  1  0
 17 18  2  0
 18 13  1  0
  8  9  2  0
 14 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA381361

   N-(2-fluorobenzyl)quinolin-2-amine

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: 252.29

Molecular Weight (Monoisotopic): 252.1063

AlogP: 3.99

#Rotatable Bonds: 3

Polar Surface Area: 24.92

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.92

CX LogP: 4.07

CX LogD: 4.05

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.76

Np Likeness Score: -1.73

References

1. Inglis SR, Jones RK, Booker GW, Pyke SM..  (2006)  Synthesis of N-benzylated-2-aminoquinolines as ligands for the Tec SH3 domain.,  16  (2): [PMID:16260132] [10.1016/j.bmcl.2005.09.073]

Source

Source(1):

• Scientific Literature