SID161005202

ID: ALA3185234

PubChem CID: 17292032

Max Phase: Preclinical

Molecular Formula: C15H23Cl2NO2

Molecular Weight: 283.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1cc(CNC2CCCC2)cc(Cl)c1OC.Cl

Standard InChI:  InChI=1S/C15H22ClNO2.ClH/c1-3-19-14-9-11(8-13(16)15(14)18-2)10-17-12-6-4-5-7-12;/h8-9,12,17H,3-7,10H2,1-2H3;1H

Standard InChI Key:  ZCBYPKBSBFASKZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.2946    0.8036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7977   -1.6840    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2986    0.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7977   -0.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8448   -1.4291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0131   -0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2986   -0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0131   -1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158   -1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158   -0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2986   -1.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1303   -1.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8448   -0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0131    1.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1773   -0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5121   -0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121   -0.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322    0.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2572    0.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0131    1.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0
  3  7  1  0
  3 14  1  0
  4  6  1  0
  4 17  1  0
  5 12  1  0
  5 13  1  0
  6  7  1  0
  6  8  2  0
  7 10  2  0
  8 11  1  0
  9 10  1  0
  9 11  2  0
  9 12  1  0
 13 15  1  0
 13 16  1  0
 14 20  1  0
 15 18  1  0
 16 19  1  0
 18 19  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: 283.80

Molecular Weight (Monoisotopic): 283.1339

AlogP: 3.78

#Rotatable Bonds: 6

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: 9.36

CX LogP: 3.53

CX LogD: 1.59

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.86

Np Likeness Score: -0.78

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays