| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2287117
Max Phase: Preclinical
Molecular Formula: C12H14BrN3OS
Molecular Weight: 328.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1c(=O)n(-c2ccc(Br)cc2)c(=S)n1CC
Standard InChI: InChI=1S/C12H14BrN3OS/c1-3-14-11(17)16(12(18)15(14)4-2)10-7-5-9(13)6-8-10/h5-8H,3-4H2,1-2H3
Standard InChI Key: KSIRXJLLZQUPPW-UHFFFAOYSA-N
Associated Targets(non-human)
Protoporphyrinogen IX oxidase 122 Activities
Scenedesmus acutus 534 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 328.24 | Molecular Weight (Monoisotopic): 327.0041 | AlogP: 2.97 | #Rotatable Bonds: 3 |
| Polar Surface Area: 31.86 | Molecular Species: | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.43 | CX LogD: 3.43 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.81 | Np Likeness Score: -1.10 |
References
| 1. IIDA T, UCHIDA A, URAGUCHI R, SATO Y, BoGER P, WAKABAYASHI K. (1997) Peroxidizing Phytotoxicities of 1, 2-Dialkyl-1, 2, 4-triazolidines and 3, 4-Dialkyl-1, 3, 4-thiadiazolidines, 22 (4): [10.1584/jpestics.22.303] |
Source
Source(1):