3-Ethylthieno[3',2':4,5]benzo[1,2-d]isoxazole-4,8-dione

ID: ALA4539328

PubChem CID: 141744767

Max Phase: Preclinical

Molecular Formula: C11H7NO3S

Molecular Weight: 233.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1noc2c1C(=O)c1sccc1C2=O

Standard InChI:  InChI=1S/C11H7NO3S/c1-2-6-7-9(14)11-5(3-4-16-11)8(13)10(7)15-12-6/h3-4H,2H2,1H3

Standard InChI Key:  WFPMZBSIJOEXHE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
    5.5538   -4.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5538   -2.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418   -4.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372   -3.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513   -2.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700   -3.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586   -4.2676    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2659   -3.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2704   -4.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0531   -4.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5323   -3.5873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0458   -2.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5549   -1.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542   -5.2419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3122   -5.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7635   -5.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0
  3  1  1  0
  1  9  1  0
  8  2  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
  2 13  2  0
  1 14  2  0
 10 15  1  0
 15 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4539328

   ---

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: 233.25

Molecular Weight (Monoisotopic): 233.0147

AlogP: 2.07

#Rotatable Bonds: 1

Polar Surface Area: 60.17

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.95

CX LogD: 1.95

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.65

Np Likeness Score: -0.66

References

1. Li Z, Liu N, Tu J, Ji C, Han G, Wang Y, Sheng C..  (2019)  Discovery of novel simplified isoxazole derivatives of sampangine as potent anti-cryptococcal agents.,  27  (5): [PMID:30711309] [10.1016/j.bmc.2019.01.029]

Source

Source(1):

• Scientific Literature