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ID: ALA3087299
Max Phase: Preclinical
Molecular Formula: C12H11NO3S
Molecular Weight: 249.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C2\CSC(=O)NC2=O)cc1
Standard InChI: InChI=1S/C12H11NO3S/c1-16-10-4-2-8(3-5-10)6-9-7-17-12(15)13-11(9)14/h2-6H,7H2,1H3,(H,13,14,15)/b9-6+
Standard InChI Key: HMLBBOMFBUYXEQ-RMKNXTFCSA-N
Associated Targets(Human)
MDA-MB-231 73002 Activities
Associated Targets(non-human)
Vero 26788 Activities
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B16-F10 4610 Activities
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L1210 27553 Activities
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 249.29 | Molecular Weight (Monoisotopic): 249.0460 | AlogP: 2.06 | #Rotatable Bonds: 2 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.39 | CX Basic pKa: | CX LogP: 2.06 | CX LogD: 2.06 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.82 | Np Likeness Score: -0.22 |
References
| 1. Ferreira M, Assunção LS, Filippin-Monteiro FB, Filippin-Monteiro FB, Creczynski-Pasa TB, Sá MM.. (2013) Synthesis of 1,3-thiazine-2,4-diones with potential anticancer activity., 70 [PMID:24177368] [10.1016/j.ejmech.2013.10.017] |
Source
Source(1):