SID161005215

ID: ALA3188304

PubChem CID: 17288919

Max Phase: Preclinical

Molecular Formula: C22H28Cl2FNO2

Molecular Weight: 391.91

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1cc(CNC2CCCCC2)cc(Cl)c1OCc1ccc(F)cc1.Cl

Standard InChI:  InChI=1S/C22H27ClFNO2.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;/h8-13,19,25H,2-7,14-15H2,1H3;1H

Standard InChI Key:  POOFGLSZHOAORS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4375    1.3661    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3474   -2.0454    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8767   -1.3309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3474    0.8078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346    0.0932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0638    0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0638   -1.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888    0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -1.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821   -1.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043   -1.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3569    0.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167   -2.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167   -0.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0638    1.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0544   -1.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418   -2.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418   -0.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7689    0.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7689   -0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5929    0.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5929   -0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482    2.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0049    0.0932    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 23  1  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  1  0
 25 28  1  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: 391.91

Molecular Weight (Monoisotopic): 391.1714

AlogP: 5.88

#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: 9.43

CX LogP: 5.84

CX LogD: 3.83

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: -1.06

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays