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

ID: ALA4280545

Chembl Id: CHEMBL4280545

PubChem CID: 145979899

Max Phase: Preclinical

Molecular Formula: C16H13NO3S

Molecular Weight: 299.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccccc1/C=C1\NS(=O)(=O)c2ccccc2C1=O

Standard InChI:  InChI=1S/C16H13NO3S/c1-11-6-2-3-7-12(11)10-14-16(18)13-8-4-5-9-15(13)21(19,20)17-14/h2-10,17H,1H3/b14-10-

Standard InChI Key:  VPLYJXSINMNPHE-UVTDQMKNSA-N

Alternative Forms

1. Parent:

   

   ALA4280545

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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: 299.35

Molecular Weight (Monoisotopic): 299.0616

AlogP: 2.51

#Rotatable Bonds: 1

Polar Surface Area: 63.24

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.41

CX Basic pKa: ┄

CX LogP: 2.70

CX LogD: 2.45

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.82

Np Likeness Score: -0.76

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