ID: ALA470744

Max Phase: Preclinical

Molecular Formula: C17H15N3O5S

Molecular Weight: 373.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=N/NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2)cc1

Standard InChI:  InChI=1S/C17H15N3O5S/c1-25-12-8-6-11(7-9-12)10-18-19-17(22)15-16(21)13-4-2-3-5-14(13)26(23,24)20-15/h2-10,20-21H,1H3,(H,19,22)/b18-10+

Standard InChI Key:  AWZNBYHLUOOZQJ-VCHYOVAHSA-N

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

Properties

Molecular Weight: 373.39

Molecular Weight (Monoisotopic): 373.0732

AlogP: 1.36

#Rotatable Bonds: 4

Polar Surface Area: 117.09

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.11

CX Basic pKa: 1.14

CX LogP: 1.13

CX LogD: -1.13

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.55

Np Likeness Score: -1.18

References

1. Zia-ur-Rehman M, Choudary JA, Elsegood MR, Siddiqui HL, Khan KM..  (2009)  A facile synthesis of novel biologically active 4-hydroxy-N'-(benzylidene)-2H-benzo[e][1,2]thiazine-3-carbohydrazide 1,1-dioxides.,  44  (3): [PMID:18804313] [10.1016/j.ejmech.2008.08.002]

2. Saddique FA, Zaib S, Jalil S, Aslam S, Ahmad M, Sultan S, Naz H, Iqbal M, Iqbal J..  (2018)  Synthesis, monoamine oxidase inhibition activity and molecular docking studies of novel 4-hydroxy-N'-[benzylidene or 1-phenylethylidene]-2-H/methyl/benzyl-1,2-benzothiazine-3-carbohydrazide 1,1-dioxides.,  143  [PMID:29126721] [10.1016/j.ejmech.2017.10.036]

Source

Source(1):

• Scientific Literature