N-(4-chlorophenyl)isoxazole-5-carboxamide

ID: ALA4129167

Cas Number: 883061-24-3

PubChem CID: 2744445

Max Phase: Preclinical

Molecular Formula: C10H7ClN2O2

Molecular Weight: 222.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(Cl)cc1)c1ccno1

Standard InChI:  InChI=1S/C10H7ClN2O2/c11-7-1-3-8(4-2-7)13-10(14)9-5-6-12-15-9/h1-6H,(H,13,14)

Standard InChI Key:  VZHVERZVSHCFNW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   22.7402  -18.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4048  -18.9366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0708  -18.4531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8152  -17.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9939  -17.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0229  -18.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3154  -18.4372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0143  -19.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5993  -18.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8939  -18.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1824  -18.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1734  -19.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8818  -20.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5945  -19.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4579  -20.0489    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  1  6  1  0
  6  7  1  0
  6  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4129167

   N-(4-chlorophenyl)-1,2-oxazole-5-carboxamide

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: 222.63

Molecular Weight (Monoisotopic): 222.0196

AlogP: 2.58

#Rotatable Bonds: 2

Polar Surface Area: 55.13

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.14

CX Basic pKa: ┄

CX LogP: 1.95

CX LogD: 1.95

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.85

Np Likeness Score: -2.39

References

1. Zhu J, Mo J, Lin HZ, Chen Y, Sun HP..  (2018)  The recent progress of isoxazole in medicinal chemistry.,  26  (12): [PMID:29853341] [10.1016/j.bmc.2018.05.013]

Source

Source(1):

• Scientific Literature