SID161005201

ID: ALA3185710

PubChem CID: 17289731

Max Phase: Preclinical

Molecular Formula: C21H26Cl3NO2

Molecular Weight: 394.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1cc(CNC2CCCC2)cc(Cl)c1OCc1ccccc1Cl.Cl

Standard InChI:  InChI=1S/C21H25Cl2NO2.ClH/c1-2-25-20-12-15(13-24-17-8-4-5-9-17)11-19(23)21(20)26-14-16-7-3-6-10-18(16)22;/h3,6-7,10-12,17,24H,2,4-5,8-9,13-14H2,1H3;1H

Standard InChI Key:  AIKYVYYRJPWNJK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
    5.3571    1.5536    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7259   -1.6840    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8692   -1.5866    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7259   -0.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731    0.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9164   -1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0586   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731   -0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0586   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731   -1.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1549   -0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405   -0.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2019   -1.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692   -0.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1549    0.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9164   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0586    1.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837   -0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692    0.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837    0.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2489   -0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5837   -0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5039    0.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3289    0.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0586    1.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0
  3 16  1  0
  4  7  1  0
  4 14  1  0
  5  8  1  0
  5 19  1  0
  6 15  1  0
  6 18  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 15  1  0
 13 14  1  0
 13 16  2  0
 13 17  1  0
 16 20  1  0
 17 21  2  0
 18 23  1  0
 18 24  1  0
 19 27  1  0
 20 22  2  0
 21 22  1  0
 23 25  1  0
 24 26  1  0
 25 26  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: 394.34

Molecular Weight (Monoisotopic): 393.1262

AlogP: 6.00

#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: 9.35

CX LogP: 5.86

CX LogD: 3.93

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.60

Np Likeness Score: -1.06

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays