SID161005199

ID: ALA3183040

PubChem CID: 118705692

Max Phase: Preclinical

Molecular Formula: C19H22Cl2FNO

Molecular Weight: 333.83

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Fc1ccc(COc2ccc(CNC3CCCC3)cc2Cl)cc1

Standard InChI:  InChI=1S/C19H21ClFNO.ClH/c20-18-11-15(12-22-17-3-1-2-4-17)7-10-19(18)23-13-14-5-8-16(21)9-6-14;/h5-11,17,22H,1-4,12-13H2;1H

Standard InChI Key:  MFCXKSPJFXNCPV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.8304    1.1518    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1580   -1.3096    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6869   -0.5951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814    0.1169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239    0.8289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593    0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531   -0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907    0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782   -0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531    0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782    0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2147   -0.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128    0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3926   -0.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461    0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271   -1.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271    0.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647   -0.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4522   -1.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4522    0.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0311    0.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0311    1.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8156    1.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8156    0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0
  3 18  1  0
  4  6  1  0
  4 14  1  0
  5 13  1  0
  5 15  1  0
  6  7  1  0
  6 10  2  0
  7  9  2  0
  8  9  1  0
  8 11  2  0
  8 13  1  0
 10 11  1  0
 12 14  1  0
 12 16  2  0
 12 17  1  0
 15 21  1  0
 15 22  1  0
 16 19  1  0
 17 20  2  0
 18 19  2  0
 18 20  1  0
 21 24  1  0
 22 23  1  0
 23 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: 333.83

Molecular Weight (Monoisotopic): 333.1296

AlogP: 5.09

#Rotatable Bonds: 6

Polar Surface Area: 21.26

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.50

CX LogP: 5.20

CX LogD: 3.13

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.79

Np Likeness Score: -1.16

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays