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ID: ALA2268927
Max Phase: Preclinical
Molecular Formula: C19H18ClN3OS2
Molecular Weight: 403.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: S=c1s/c(=N\c2ccc(OCc3ccc(Cl)cc3)cc2)n2n1CCCC2
Standard InChI: InChI=1S/C19H18ClN3OS2/c20-15-5-3-14(4-6-15)13-24-17-9-7-16(8-10-17)21-18-22-11-1-2-12-23(22)19(25)26-18/h3-10H,1-2,11-13H2/b21-18-
Standard InChI Key: JYSBLYQJTYLHGK-UZYVYHOESA-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: 403.96 | Molecular Weight (Monoisotopic): 403.0580 | AlogP: 5.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 31.45 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.19 | CX LogP: 5.88 | CX LogD: 5.85 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.55 | Np Likeness Score: -1.26 |
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):