| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2287121
Max Phase: Preclinical
Molecular Formula: C10H10BrN3S2
Molecular Weight: 316.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(=S)s/c(=N\c2ccc(Br)cc2)n1C
Standard InChI: InChI=1S/C10H10BrN3S2/c1-13-9(16-10(15)14(13)2)12-8-5-3-7(11)4-6-8/h3-6H,1-2H3/b12-9-
Standard InChI Key: VWILMLOPRDSTLW-XFXZXTDPSA-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: 316.25 | Molecular Weight (Monoisotopic): 314.9500 | AlogP: 3.15 | #Rotatable Bonds: 1 |
| Polar Surface Area: 22.22 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.98 | CX LogP: 4.07 | CX LogD: 4.06 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.74 | Np Likeness Score: -1.51 |
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):