ID: ALA471769

Max Phase: Preclinical

Molecular Formula: C16H13N3O5S

Molecular Weight: 359.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N/N=C/c1ccccc1O)C1=C(O)c2ccccc2S(=O)(=O)N1

Standard InChI:  InChI=1S/C16H13N3O5S/c20-12-7-3-1-5-10(12)9-17-18-16(22)14-15(21)11-6-2-4-8-13(11)25(23,24)19-14/h1-9,19-21H,(H,18,22)/b17-9+

Standard InChI Key:  AVJNAVXTQRCHTC-RQZCQDPDSA-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: 359.36

Molecular Weight (Monoisotopic): 359.0576

AlogP: 1.06

#Rotatable Bonds: 3

Polar Surface Area: 128.09

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.09

CX Basic pKa: 0.53

CX LogP: 0.98

CX LogD: -1.31

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.48

Np Likeness Score: -1.09

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