| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2287129
Max Phase: Preclinical
Molecular Formula: C8H12F3N5
Molecular Weight: 235.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCNc1nc(NCC)nc(C(F)(F)F)n1
Standard InChI: InChI=1S/C8H12F3N5/c1-3-12-6-14-5(8(9,10)11)15-7(16-6)13-4-2/h3-4H2,1-2H3,(H2,12,13,14,15,16)
Standard InChI Key: VLKWQQFBFMQSNA-UHFFFAOYSA-N
Associated Targets(non-human)
Scenedesmus acutus 534 Activities
Cytochrome b6-f complex subunit 4 179 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Protoporphyrinogen IX oxidase 10 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 |
|---|
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: 235.21 | Molecular Weight (Monoisotopic): 235.1045 | AlogP: 1.75 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.13 | CX LogP: 2.44 | CX LogD: 2.44 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.83 | Np Likeness Score: -1.22 |
References
| 1. OHKI A, OHKI S, KOIZUMI K, SATO Y, KOHNO H, BOGER P, WAKABAYASHI K. (1997) Phytotoxicity Caused by Peroxidizing Herbicides Is Alleviated by 2-Substituted 4, 6-Bis(ethylamino)-1, 3, 5-triazines, 22 (4): [10.1584/jpestics.22.309] |
Source
Source(1):