benzo[c]isoxazol-3-yl(phenyl)methanone

ID: ALA4285468

Cas Number: 837-63-8

PubChem CID: 255447

Max Phase: Preclinical

Molecular Formula: C14H9NO2

Molecular Weight: 223.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccccc1)c1onc2ccccc12

Standard InChI:  InChI=1S/C14H9NO2/c16-13(10-6-2-1-3-7-10)14-11-8-4-5-9-12(11)15-17-14/h1-9H

Standard InChI Key:  VUIXHVHTGHCQNG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
    3.1889   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1878   -4.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958   -4.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8940   -3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6027   -3.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6075   -4.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3919   -4.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8719   -3.9004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3841   -3.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -5.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1057   -5.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4492   -5.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7015   -6.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5010   -6.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0452   -5.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7843   -5.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854   -4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  4  1  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9  5  2  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4285468

   3-Benzoylanthranil

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: 223.23

Molecular Weight (Monoisotopic): 223.0633

AlogP: 3.06

#Rotatable Bonds: 2

Polar Surface Area: 43.10

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.09

CX LogD: 3.09

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.63

Np Likeness Score: -0.95

References

1. Rakesh KP, Shantharam CS, Sridhara MB, Manukumar HM, Qin HL..  (2017)  Benzisoxazole: a privileged scaffold for medicinal chemistry.,  8  (11): [PMID:30108720] [10.1039/C7MD00449D]

Source

Source(1):

• Scientific Literature