| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1741552
Max Phase: Preclinical
Molecular Formula: C11H10F3N3O2
Molecular Weight: 273.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OCc1nnn(-c2cccc(C(F)(F)F)c2)c1CO
Standard InChI: InChI=1S/C11H10F3N3O2/c12-11(13,14)7-2-1-3-8(4-7)17-10(6-19)9(5-18)15-16-17/h1-4,18-19H,5-6H2
Standard InChI Key: LQZDITVHPBWIFA-UHFFFAOYSA-N
Associated Targets(Human)
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
POLI Tchem DNA polymerase iota (116820 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HepG2 (196354 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Plasmodium falciparum (966862 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
vpr Aberrant vpr protein (14595 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: 273.21 | Molecular Weight (Monoisotopic): 273.0725 | AlogP: 1.27 | #Rotatable Bonds: 3 |
| Polar Surface Area: 71.17 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.50 | CX Basic pKa: | CX LogP: 1.02 | CX LogD: 1.02 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.88 | Np Likeness Score: -1.82 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):