N-(1-Phenyl-1H-pyrazol-4-yl)acrylamide

ID: ALA4474147

PubChem CID: 155536500

Max Phase: Preclinical

Molecular Formula: C12H11N3O

Molecular Weight: 213.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1cnn(-c2ccccc2)c1

Standard InChI:  InChI=1S/C12H11N3O/c1-2-12(16)14-10-8-13-15(9-10)11-6-4-3-5-7-11/h2-9H,1H2,(H,14,16)

Standard InChI Key:  NAZWVVZWFJUCBM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   15.2337   -8.0867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7810   -8.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5282   -8.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4423   -7.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6431   -7.3808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2356   -8.7715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9436   -8.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6510   -8.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9441   -7.5462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3590   -8.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4236   -8.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9441   -7.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1320   -7.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7985   -8.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2830   -9.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0933   -8.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  1 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4474147

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 213.24

Molecular Weight (Monoisotopic): 213.0902

AlogP: 2.00

#Rotatable Bonds: 3

Polar Surface Area: 46.92

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.55

CX Basic pKa: 0.80

CX LogP: 2.05

CX LogD: 2.05

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.79

Np Likeness Score: -2.01

References

1. Dai W, Samanta S, Xue D, Petrunak EM, Stuckey JA, Han Y, Sun D, Wu Y, Neamati N..  (2019)  Structure-Based Design of N-(5-Phenylthiazol-2-yl)acrylamides as Novel and Potent Glutathione S-Transferase Omega 1 Inhibitors.,  62  (6): [PMID:30735370] [10.1021/acs.jmedchem.8b01960]

Source

Source(1):

• Scientific Literature