ID: ALA470744
Chembl Id: CHEMBL470744
PubChem CID: 54729976
Max Phase: Preclinical
Molecular Formula: C17H15N3O5S
Molecular Weight: 373.39
Molecule Type: Small molecule
Associated Items:
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
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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: 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 |
| 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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