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

ID: ALA4287568

Chembl Id: CHEMBL4287568

PubChem CID: 145990471

Max Phase: Preclinical

Molecular Formula: C15H10BrNO3S

Molecular Weight: 364.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1/C(=C/c2cccc(Br)c2)NS(=O)(=O)c2ccccc21

Standard InChI:  InChI=1S/C15H10BrNO3S/c16-11-5-3-4-10(8-11)9-13-15(18)12-6-1-2-7-14(12)21(19,20)17-13/h1-9,17H/b13-9-

Standard InChI Key:  XRDYSTIDNJXBQP-LCYFTJDESA-N

Alternative Forms

1. Parent:

   

   ALA4287568

   ---

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: 364.22

Molecular Weight (Monoisotopic): 362.9565

AlogP: 2.96

#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: 2.96

CX LogD: 2.71

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.79

Np Likeness Score: -0.83

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