SID161005190

ID: ALA3182531

PubChem CID: 17295340

Max Phase: Preclinical

Molecular Formula: C19H22Cl2FNO2

Molecular Weight: 349.83

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1cc(CNC2CC2)cc(Cl)c1OCc1ccc(F)cc1.Cl

Standard InChI:  InChI=1S/C19H21ClFNO2.ClH/c1-2-23-18-10-14(11-22-16-7-8-16)9-17(20)19(18)24-12-13-3-5-15(21)6-4-13;/h3-6,9-10,16,22H,2,7-8,11-12H2,1H3;1H

Standard InChI Key:  UVULIQMMGZHRIS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.6250    2.0893    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197   -2.0454    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4094   -1.3308    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7039   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197    0.8077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0016    0.0932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308    0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308   -1.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7684   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558    0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558   -1.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150   -1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8237    0.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371   -1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5373    0.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5373   -0.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496   -2.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496   -0.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308    1.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871   -1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1746   -2.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1746   -0.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188    2.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0
  3 22  1  0
  4  7  1  0
  4 14  1  0
  5  8  1  0
  5 21  1  0
  6 13  1  0
  6 15  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 16  1  0
 15 17  1  0
 15 18  1  0
 16 19  2  0
 16 20  1  0
 17 18  1  0
 19 23  1  0
 20 24  2  0
 21 25  1  0
 22 23  2  0
 22 24  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: 349.83

Molecular Weight (Monoisotopic): 349.1245

AlogP: 4.71

#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: 8.74

CX LogP: 4.51

CX LogD: 3.15

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.75

Np Likeness Score: -1.21

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays