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ID: ALA2268934
Max Phase: Preclinical
Molecular Formula: C12H12ClN3S2
Molecular Weight: 297.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: S=c1n(-c2ccc(Cl)cc2)c(=S)n2n1CCCC2
Standard InChI: InChI=1S/C12H12ClN3S2/c13-9-3-5-10(6-4-9)16-11(17)14-7-1-2-8-15(14)12(16)18/h3-6H,1-2,7-8H2
Standard InChI Key: GNRRKFJXGYJVOW-UHFFFAOYSA-N
Associated Targets(non-human)
Protoporphyrinogen IX oxidase 122 Activities
Protoporphyrinogen IX oxidase 24 Activities
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Scenedesmus acutus 534 Activities
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Echinochloa esculenta 317 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: 297.84 | Molecular Weight (Monoisotopic): 297.0161 | AlogP: 3.99 | #Rotatable Bonds: 1 |
| Polar Surface Area: 14.79 | Molecular Species: | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.85 | CX LogD: 3.85 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.74 | Np Likeness Score: -1.20 |
References
| 1. IHARA T, IIDA T, TAKASUKA S, KOHNO H, SATO Y, NICOLAUS B, BOGER P, WAKABAYASHI K. (1995) Peroxidizing Phytotoxic Activity of 1, 3, 4-Thiadiazolidine-2-thiones and 1, 2, 4-Triazolidine-3, 5-dithiones, 20 (1): [10.1584/jpestics.20.41] |
Source
Source(1):