ID: ALA471758
Chembl Id: CHEMBL471758
PubChem CID: 54729971
Max Phase: Preclinical
Molecular Formula: C16H13N3O4S
Molecular Weight: 343.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(N/N=C/c1ccccc1)C1=C(O)c2ccccc2S(=O)(=O)N1
Standard InChI: InChI=1S/C16H13N3O4S/c20-15-12-8-4-5-9-13(12)24(22,23)19-14(15)16(21)18-17-10-11-6-2-1-3-7-11/h1-10,19-20H,(H,18,21)/b17-10+
Standard InChI Key: UNIJEKIDXOGBKE-LICLKQGHSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 343.36 | Molecular Weight (Monoisotopic): 343.0627 | AlogP: 1.36 | #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: 5.20 | CX Basic pKa: 1.13 | CX LogP: 1.29 | CX LogD: -0.90 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.58 | Np Likeness Score: -1.24 |
| 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] |
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