(Z)-3-(4-Methoxy-benzylidene)-1,1-dioxo-2,3-dihydro-1H-1lambda6-benzo[e][1,2]thiazin-4-one

ID: ALA4290987

Chembl Id: CHEMBL4290987

PubChem CID: 98201960

Max Phase: Preclinical

Molecular Formula: C16H13NO4S

Molecular Weight: 315.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C2\NS(=O)(=O)c3ccccc3C2=O)cc1

Standard InChI:  InChI=1S/C16H13NO4S/c1-21-12-8-6-11(7-9-12)10-14-16(18)13-4-2-3-5-15(13)22(19,20)17-14/h2-10,17H,1H3/b14-10-

Standard InChI Key:  FXVGWDOEJVAEDD-UVTDQMKNSA-N

Alternative Forms

1. Parent:

   

   ALA4290987

   (3Z)-3-[(4-methoxyphenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-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: 315.35

Molecular Weight (Monoisotopic): 315.0565

AlogP: 2.21

#Rotatable Bonds: 2

Polar Surface Area: 72.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.41

CX Basic pKa: ┄

CX LogP: 2.03

CX LogD: 1.78

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.86

Np Likeness Score: -0.55

References

1. Ashraf A, Ejaz SA, Rahman SU, Siddiqui WA, Arshad MN, Lecka J, Sévigny J, Zayed MEM, Asiri AM, Iqbal J, Hartinger CG, Hanif M..  (2018)  Hybrid compounds from chalcone and 1,2-benzothiazine pharmacophores as selective inhibitors of alkaline phosphatase isozymes.,  159  [PMID:30296687] [10.1016/j.ejmech.2018.09.063]

Source

Source(1):

• Scientific Literature