ID: ALA475017

Max Phase: Preclinical

Molecular Formula: C16H12ClN3O4S

Molecular Weight: 377.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N/N=C/c1ccc(Cl)cc1)C1=C(O)c2ccccc2S(=O)(=O)N1

Standard InChI:  InChI=1S/C16H12ClN3O4S/c17-11-7-5-10(6-8-11)9-18-19-16(22)14-15(21)12-3-1-2-4-13(12)25(23,24)20-14/h1-9,20-21H,(H,19,22)/b18-9+

Standard InChI Key:  MERHWJXKNYWSPI-GIJQJNRQSA-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: 377.81

Molecular Weight (Monoisotopic): 377.0237

AlogP: 2.01

#Rotatable Bonds: 3

Polar Surface Area: 107.86

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.10

CX Basic pKa: 0.74

CX LogP: 1.89

CX LogD: -0.38

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.56

Np Likeness Score: -1.44

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