SID161005214

ID: ALA3184400

PubChem CID: 17288917

Max Phase: Preclinical

Molecular Formula: C23H24Cl2FNO2

Molecular Weight: 399.89

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1cc(CNCc2ccccc2)cc(Cl)c1OCc1ccc(F)cc1.Cl

Standard InChI:  InChI=1S/C23H23ClFNO2.ClH/c1-2-27-22-13-19(15-26-14-17-6-4-3-5-7-17)12-21(24)23(22)28-16-18-8-10-20(25)11-9-18;/h3-13,26H,2,14-16H2,1H3;1H

Standard InChI Key:  FIKWDLPOOALRPQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.3482    1.4196    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0707   -1.0114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9281   -1.4253    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583   -0.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3558    1.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2140    1.0482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6438    0.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6438    1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0707   -0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851    1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0707    1.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851    0.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995    1.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0728    0.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872   -0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872   -1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017    0.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0678    1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2161   -1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017   -1.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2161   -0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284    1.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6429    1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3574    1.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6429    0.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0719    1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3574   -0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0719    0.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0
  3 19  1  0
  4  7  1  0
  4 14  1  0
  5  8  1  0
  5 18  1  0
  6 13  1  0
  6 22  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 16  2  0
 15 17  1  0
 16 20  1  0
 17 21  2  0
 18 26  1  0
 19 20  2  0
 19 21  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 24 27  1  0
 25 28  2  0
 27 29  2  0
 28 29  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: 399.89

Molecular Weight (Monoisotopic): 399.1401

AlogP: 5.75

#Rotatable Bonds: 9

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: 8.15

CX LogP: 5.77

CX LogD: 4.95

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.50

Np Likeness Score: -1.20

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays