SID161005193

ID: ALA3187465

PubChem CID: 118705699

Max Phase: Preclinical

Molecular Formula: C21H26Cl2FNO2

Molecular Weight: 377.89

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1cc(CNC2CCCC2)cc(Cl)c1OCc1cccc(F)c1.Cl

Standard InChI:  InChI=1S/C21H25ClFNO2.ClH/c1-2-25-20-12-16(13-24-18-8-3-4-9-18)11-19(22)21(20)26-14-15-6-5-7-17(23)10-15;/h5-7,10-12,18,24H,2-4,8-9,13-14H2,1H3;1H

Standard InChI Key:  LWDNUXRJBYAWIP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
    3.8571    1.7946    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5699   -2.0450    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2754    0.0960    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3935   -0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699    0.8081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120    0.0935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    0.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -1.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6662    0.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6662   -1.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9010   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8045   -1.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6268   -1.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1342    0.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392   -2.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643   -2.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2768   -1.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6191   -0.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6191    0.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037    0.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037   -0.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699    2.2321    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 17  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 16  1  0
 15 18  2  0
 16 20  2  0
 17 23  1  0
 17 24  1  0
 18 21  1  0
 19 27  1  0
 20 22  1  0
 21 22  2  0
 23 26  1  0
 24 25  1  0
 25 26  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: 377.89

Molecular Weight (Monoisotopic): 377.1558

AlogP: 5.49

#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: 9.35

CX LogP: 5.40

CX LogD: 3.46

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.66

Np Likeness Score: -1.25

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays