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ID: ALA3087304
Max Phase: Preclinical
Molecular Formula: C15H11NO2S
Molecular Weight: 269.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NC(=O)/C(=C/c2ccc3ccccc3c2)CS1
Standard InChI: InChI=1S/C15H11NO2S/c17-14-13(9-19-15(18)16-14)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-8H,9H2,(H,16,17,18)/b13-8+
Standard InChI Key: PKPMKQQHKFLKTG-MDWZMJQESA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
MDA-MB-231 73002 Activities
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Associated Targets(non-human)
L1210 27553 Activities
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B16-F10 4610 Activities
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Vero 26788 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: 269.32 | Molecular Weight (Monoisotopic): 269.0510 | AlogP: 3.21 | #Rotatable Bonds: 1 |
| Polar Surface Area: 46.17 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.39 | CX Basic pKa: | CX LogP: 3.21 | CX LogD: 3.21 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.81 | Np Likeness Score: -0.23 |
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):