SID14739622

ID: ALA1374860

Chembl Id: CHEMBL1374860

PubChem CID: 2221133

Max Phase: Preclinical

Molecular Formula: C14H13NO4S

Molecular Weight: 291.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=CC(=O)C=C(C)C1=NOS(=O)(=O)c1ccccc1

Standard InChI:  InChI=1S/C14H13NO4S/c1-10-8-12(16)9-11(2)14(10)15-19-20(17,18)13-6-4-3-5-7-13/h3-9H,1-2H3

Standard InChI Key:  RGAURZDIXRCFMN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1374860

   3,5-Dimethyl-4-{[(phenylsulfonyl)oxy]imino}-2,5-cyclohexadien-1-one

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: 291.33

Molecular Weight (Monoisotopic): 291.0565

AlogP: 2.22

#Rotatable Bonds: 3

Polar Surface Area: 72.80

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.19

CX LogP: 3.58

CX LogD: 3.58

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.63

Np Likeness Score: -0.08

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays