SID49827282

ID: ALA3213379

PubChem CID: 25237610

Max Phase: Preclinical

Molecular Formula: C14H16Cl2N2O

Molecular Weight: 299.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(=N\NC(=O)C1CCCC1)c1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C14H16Cl2N2O/c1-9(12-7-6-11(15)8-13(12)16)17-18-14(19)10-4-2-3-5-10/h6-8,10H,2-5H2,1H3,(H,18,19)/b17-9+

Standard InChI Key:  KKKISRSRTIOPGM-RQZCQDPDSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000   -2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    1.3500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4969    0.4591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -1.4932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4990   -0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1517   -0.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9382   -2.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024   -2.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1554   -1.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4054   -3.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  2 11  1  0
  3 13  2  0
  4  5  1  0
  4  8  2  0
  5 13  1  0
  6  7  1  0
  6  8  1  0
  6  9  2  0
  7 10  2  0
  8 17  1  0
  9 12  1  0
 10 11  1  0
 11 12  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 15 18  1  0
 16 19  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3213379

   N-[(E)-1-(2,4-dichlorophenyl)ethylideneamino]cyclopentanecarboxamide

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: 299.20

Molecular Weight (Monoisotopic): 298.0640

AlogP: 4.02

#Rotatable Bonds: 3

Polar Surface Area: 41.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.77

CX Basic pKa: 0.44

CX LogP: 3.83

CX LogD: 3.83

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.66

Np Likeness Score: -1.74

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays