| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2286884
Max Phase: Preclinical
Molecular Formula: C16H13Cl2FN2O
Molecular Weight: 339.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CCOc1cc(-n2nc3c(c2Cl)CCCC3)c(F)cc1Cl
Standard InChI: InChI=1S/C16H13Cl2FN2O/c1-2-7-22-15-9-14(12(19)8-11(15)17)21-16(18)10-5-3-4-6-13(10)20-21/h1,8-9H,3-7H2
Standard InChI Key: SKHORAKBOXLMHT-UHFFFAOYSA-N
Associated Targets(non-human)
Protoporphyrinogen IX oxidase 122 Activities
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: 339.20 | Molecular Weight (Monoisotopic): 338.0389 | AlogP: 4.21 | #Rotatable Bonds: 3 |
| Polar Surface Area: 27.05 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.75 | CX LogP: 4.52 | CX LogD: 4.52 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.78 | Np Likeness Score: -1.83 |
References
| 1. ISHIDA S, HIRAI K, KOHNO H, SATO Y, KUBO H, BOGER P, WAKABAYASHI K. (1997) Protoporphyrinogen-IX Oxidase Inhibition by N-(2, 4, 5-Trisubstituted phenyl)-3, 4, 5, 6-tetrahydrophthalimides, 22 (4): [10.1584/jpestics.22.299] |
Source
Source(1):