SID161005213

ID: ALA3185219

PubChem CID: 118705695

Max Phase: Preclinical

Molecular Formula: C22H22Cl2FNO2

Molecular Weight: 385.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1cc(CNc2ccccc2)cc(Cl)c1OCc1ccc(F)cc1.Cl

Standard InChI:  InChI=1S/C22H21ClFNO2.ClH/c1-2-26-21-13-17(14-25-19-6-4-3-5-7-19)12-20(23)22(21)27-15-16-8-10-18(24)11-9-16;/h3-13,25H,2,14-15H2,1H3;1H

Standard InChI Key:  RPMSIPGJBUVBCY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
    5.9464    0.3214    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4277   -1.5592    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5712   -1.9733    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0013   -0.7371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9989    0.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5711    0.5004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868   -0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868    0.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4277   -0.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422    0.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4277    0.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422   -0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566    0.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7158   -0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303   -0.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856    0.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303   -1.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1448   -0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109    0.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8592   -1.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1448   -1.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8592   -0.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    0.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856    1.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7146    0.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    2.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    0.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7146    1.7380    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  1  0
  7  9  2  0
  8 11  2  0
  9 12  1  0
 10 11  1  0
 10 12  2  0
 10 13  1  0
 14 15  1  0
 15 17  2  0
 15 18  1  0
 16 23  2  0
 16 24  1  0
 17 21  1  0
 18 22  2  0
 19 27  1  0
 20 21  2  0
 20 22  1  0
 23 25  1  0
 24 26  2  0
 25 28  2  0
 26 28  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: 385.87

Molecular Weight (Monoisotopic): 385.1245

AlogP: 6.07

#Rotatable Bonds: 8

Polar Surface Area: 30.49

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.91

CX LogP: 5.68

CX LogD: 5.68

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.51

Np Likeness Score: -1.31

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays