SID17412908

ID: ALA1331497

PubChem CID: 700599

Max Phase: Preclinical

Molecular Formula: C17H16ClNO

Molecular Weight: 285.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccccc1Cl)NCCc1ccccc1

Standard InChI:  InChI=1S/C17H16ClNO/c18-16-9-5-4-8-15(16)10-11-17(20)19-13-12-14-6-2-1-3-7-14/h1-11H,12-13H2,(H,19,20)/b11-10+

Standard InChI Key:  KOEYZMDJWQLPCX-ZHACJKMWSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -3.5198   -3.1678    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764   -4.4053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619   -3.1678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8053   -1.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5198   -2.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0909   -2.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8053   -1.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2343   -1.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0909   -3.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764   -3.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5198   -0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815   -3.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2343   -1.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670   -3.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0525   -3.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959   -3.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815   -4.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104   -3.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959   -4.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104   -4.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0
  2 10  2  0
  3 10  1  0
  3 15  1  0
  4  5  1  0
  4  6  1  0
  4  7  2  0
  5  8  2  0
  6  9  2  0
  7 11  1  0
  8 13  1  0
  9 10  1  0
 11 13  2  0
 12 14  1  0
 12 16  2  0
 12 17  1  0
 14 15  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1331497

   3-(2-chlorophenyl)-N-(2-phenylethyl)acrylamide

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: 285.77

Molecular Weight (Monoisotopic): 285.0920

AlogP: 3.71

#Rotatable Bonds: 5

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.17

CX LogD: 4.17

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.83

Np Likeness Score: -0.86

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays