N-(3-fluorophenethyl)-N-(2-(3-pyridinyl) ethyl)propan-1-amine dihydrobromide

ID: ALA558793

PubChem CID: 45263780

Max Phase: Preclinical

Molecular Formula: C18H24BrFN2

Molecular Weight: 286.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Br.CCCN(CCc1cccnc1)CCc1cccc(F)c1

Standard InChI:  InChI=1S/C18H23FN2.BrH/c1-2-11-21(13-9-17-6-4-10-20-15-17)12-8-16-5-3-7-18(19)14-16;/h3-7,10,14-15H,2,8-9,11-13H2,1H3;1H

Standard InChI Key:  XFSFCUGRDMDQCO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 22  0  0  0  0  0  0  0  0999 V2000
    9.4327   -7.8652    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.7552  -12.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4696  -12.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1841  -12.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8987  -12.1919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6131  -12.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3276  -12.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0421  -12.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0380  -13.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7517  -13.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4672  -13.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4645  -12.6011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7503  -12.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8987  -11.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6131  -10.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6131  -10.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3310   -9.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3313   -8.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6163   -8.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8996   -8.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9026   -9.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0460   -8.4843    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0
 13  8  1  0
  2  3  1  0
  5 14  1  0
  7  8  1  0
 14 15  1  0
  4  5  1  0
 15 16  1  0
  8  9  2  0
 16 17  2  0
 17 18  1  0
  9 10  1  0
 18 19  2  0
  5  6  1  0
 19 20  1  0
 10 11  2  0
 20 21  2  0
 21 16  1  0
  3  4  1  0
 18 22  1  0
 11 12  1  0
  6  7  1  0
M  END

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: 286.39

Molecular Weight (Monoisotopic): 286.1845

AlogP: 3.72

#Rotatable Bonds: 8

Polar Surface Area: 16.13

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.90

CX LogP: 4.02

CX LogD: 1.56

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.74

Np Likeness Score: -1.52

References

1. Korosec T, Acimovic J, Seliskar M, Kocjan D, Tacer KF, Rozman D, Urleb U..  (2008)  Novel cholesterol biosynthesis inhibitors targeting human lanosterol 14alpha-demethylase (CYP51).,  16  (1): [PMID:17964172] [10.1016/j.bmc.2007.10.001]

Source

Source(1):

• Scientific Literature