| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2272821
Max Phase: Preclinical
Molecular Formula: C11H5Cl2F3N4
Molecular Weight: 321.09
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1cnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
Standard InChI: InChI=1S/C11H5Cl2F3N4/c12-7-1-6(11(14,15)16)2-8(13)9(7)20-10(18)5(3-17)4-19-20/h1-2,4H,18H2
Standard InChI Key: YJHMXFBILMSTSZ-UHFFFAOYSA-N
Associated Targets(non-human)
Protoporphyrinogen IX oxidase 24 Activities
Protoporphyrinogen IX oxidase 122 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Scenedesmus acutus 534 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 321.09 | Molecular Weight (Monoisotopic): 319.9843 | AlogP: 3.65 | #Rotatable Bonds: 1 |
| Polar Surface Area: 67.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.93 | CX LogP: 3.26 | CX LogD: 3.26 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.87 | Np Likeness Score: -2.05 |
References
| 1. KOHNO H, OGINO C, IIDA T, TAKASUKA S, SATO Y, NICOLAUS B, BOGER P, WAKABAYASHI K. (1995) Peroxidizing Phytotoxic Activity of Pyrazoles, 20 (2): [10.1584/jpestics.20.137] |
Source
Source(1):