SID22416942

ID: ALA1599766

PubChem CID: 2288500

Max Phase: Preclinical

Molecular Formula: C18H18ClNO2

Molecular Weight: 315.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCNC(=O)/C(=C/c1ccccc1Cl)c1ccccc1

Standard InChI:  InChI=1S/C18H18ClNO2/c1-22-12-11-20-18(21)16(14-7-3-2-4-8-14)13-15-9-5-6-10-17(15)19/h2-10,13H,11-12H2,1H3,(H,20,21)/b16-13+

Standard InChI Key:  WFQWXAGJDBYQHP-DTQAZKPQSA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
    4.0988    1.0038    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2409    1.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170    0.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264   -0.2337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554   -0.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554   -1.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3843   -0.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699    0.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409    0.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0988    0.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699   -1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409   -1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3843   -1.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8133   -0.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0988   -1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699   -2.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409   -2.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8133   -1.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554   -2.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880    0.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025   -0.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314   -0.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  2  9  2  0
  3 21  1  0
  3 22  1  0
  4  9  1  0
  4 20  1  0
  5  6  1  0
  5  8  2  0
  5  9  1  0
  6 11  2  0
  6 12  1  0
  7  8  1  0
  7 10  1  0
  7 13  2  0
 10 14  2  0
 11 16  1  0
 12 17  2  0
 13 15  1  0
 14 18  1  0
 15 18  2  0
 16 19  2  0
 17 19  1  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1599766

   3-(2-chlorophenyl)-N-(2-methoxyethyl)-2-phenylacrylamide

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: 315.80

Molecular Weight (Monoisotopic): 315.1026

AlogP: 3.64

#Rotatable Bonds: 6

Polar Surface Area: 38.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.78

CX LogD: 3.78

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.50

Np Likeness Score: -1.13

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays