SID17408225

ID: ALA3212631

Cas Number: 1164462-93-4

PubChem CID: 847266

Max Phase: Preclinical

Molecular Formula: C17H16Cl2N2O

Molecular Weight: 335.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccc(/N=C(\c2ccccc2)N2CCOCC2)cc1Cl

Standard InChI:  InChI=1S/C17H16Cl2N2O/c18-15-7-6-14(12-16(15)19)20-17(13-4-2-1-3-5-13)21-8-10-22-11-9-21/h1-7,12H,8-11H2/b20-17+

Standard InChI Key:  XIGRAOLFFCSXTG-LVZFUZTISA-N

Molfile:  

     RDKit          2D

 22 24  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
   -7.7974    2.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995    1.4944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.4977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8978   -0.7554    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
   -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
   -6.4989    0.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1993    2.9944    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
   -5.1947   -1.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967   -1.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7977    1.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4981    3.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1905   -3.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8893   -3.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  2 11  1  0
  3 18  1  0
  3 19  1  0
  4  6  1  0
  4 13  1  0
  4 14  1  0
  5  6  2  0
  5  8  1  0
  6  7  1  0
  7 16  2  0
  7 17  1  0
  8 10  1  0
  8 12  2  0
  9 10  2  0
  9 11  1  0
 11 15  2  0
 12 15  1  0
 13 18  1  0
 14 19  1  0
 16 20  1  0
 17 21  2  0
 20 22  2  0
 21 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3212631

   (Z)-3,4-Dichloro-N-(morpholino(phenyl)methylene)aniline

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: 335.23

Molecular Weight (Monoisotopic): 334.0640

AlogP: 4.40

#Rotatable Bonds: 2

Polar Surface Area: 24.83

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.61

CX LogP: 4.47

CX LogD: 4.06

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.60

Np Likeness Score: -1.37

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays