SID161005198

ID: ALA3187847

PubChem CID: 118705700

Max Phase: Preclinical

Molecular Formula: C21H27ClFNO2

Molecular Weight: 343.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1cc(CNC2CCCC2)ccc1OCc1ccc(F)cc1.Cl

Standard InChI:  InChI=1S/C21H26FNO2.ClH/c1-2-24-21-13-17(14-23-19-5-3-4-6-19)9-12-20(21)25-15-16-7-10-18(22)11-8-16;/h7-13,19,23H,2-6,14-15H2,1H3;1H

Standard InChI Key:  XSNUAFCWLGSTLF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8482    1.4196    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6869   -1.4248    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814   -0.7128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1580    0.7137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239   -0.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593   -0.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531    0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907   -0.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782    0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531   -1.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782   -1.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2147   -1.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128   -0.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3926   -1.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271   -2.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271   -0.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647   -1.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4522   -2.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4522   -0.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531    1.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0311   -0.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0311    0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8156    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8156   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    2.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 18  1  0
  3  6  1  0
  3 14  1  0
  4  7  1  0
  4 21  1  0
  5 13  1  0
  5 15  1  0
  6  7  2  0
  6 10  1  0
  7  9  1  0
  8  9  2  0
  8 11  1  0
  8 13  1  0
 10 11  2  0
 12 14  1  0
 12 16  2  0
 12 17  1  0
 15 22  1  0
 15 23  1  0
 16 19  1  0
 17 20  2  0
 18 19  2  0
 18 20  1  0
 21 26  1  0
 22 25  1  0
 23 24  1  0
 24 25  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: 343.44

Molecular Weight (Monoisotopic): 343.1948

AlogP: 4.84

#Rotatable Bonds: 8

Polar Surface Area: 30.49

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.51

CX LogP: 4.79

CX LogD: 2.72

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.74

Np Likeness Score: -0.93

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays