SID161005189

ID: ALA3187190

PubChem CID: 118705698

Max Phase: Preclinical

Molecular Formula: C20H24Cl2FNO2

Molecular Weight: 363.86

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1cc(CNC2CCC2)cc(Cl)c1OCc1ccc(F)cc1.Cl

Standard InChI:  InChI=1S/C20H23ClFNO2.ClH/c1-2-24-19-11-15(12-23-17-4-3-5-17)10-18(21)20(19)25-13-14-6-8-16(22)9-7-14;/h6-11,17,23H,2-5,12-13H2,1H3;1H

Standard InChI Key:  OSEJUGURMRTCEA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.3482    1.6875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1059   -2.0454    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6351   -1.3308    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059    0.8077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7759    0.0932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052    0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052   -1.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5428   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302    0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302   -1.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406   -1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1628   -1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5982    0.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753   -2.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753   -0.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052    1.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129   -1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1809    0.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1809   -0.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003   -2.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003   -0.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7635    0.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068    2.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0
  3 20  1  0
  4  7  1  0
  4 14  1  0
  5  8  1  0
  5 19  1  0
  6 13  1  0
  6 16  1  0
  7  8  2  0
  7  9  1  0
  8 11  1  0
  9 12  2  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 14 15  1  0
 15 17  2  0
 15 18  1  0
 16 21  1  0
 16 22  1  0
 17 23  1  0
 18 24  2  0
 19 26  1  0
 20 23  2  0
 20 24  1  0
 21 25  1  0
 22 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: 363.86

Molecular Weight (Monoisotopic): 363.1401

AlogP: 5.10

#Rotatable Bonds: 8

Polar Surface Area: 30.49

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: 9.05

CX LogP: 4.95

CX LogD: 3.31

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.71

Np Likeness Score: -1.11

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays