| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2287112
Max Phase: Preclinical
Molecular Formula: C8H6BrN3OS
Molecular Weight: 272.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH][nH]c(=S)n1-c1ccc(Br)cc1
Standard InChI: InChI=1S/C8H6BrN3OS/c9-5-1-3-6(4-2-5)12-7(13)10-11-8(12)14/h1-4H,(H,10,13)(H,11,14)
Standard InChI Key: DBGGWRJBRWVTKQ-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 272.13 | Molecular Weight (Monoisotopic): 270.9415 | AlogP: 1.99 | #Rotatable Bonds: 1 |
| Polar Surface Area: 53.58 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.14 | CX Basic pKa: | CX LogP: 2.27 | CX LogD: 2.27 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.78 | Np Likeness Score: -1.24 |
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):