| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4778832
Max Phase: Preclinical
Molecular Formula: C8H4F3N3O2
Molecular Weight: 231.13
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=Nc1c(C(F)(F)F)n[nH]c1-c1ccco1
Standard InChI: InChI=1S/C8H4F3N3O2/c9-8(10,11)7-6(14-15)5(12-13-7)4-2-1-3-16-4/h1-3H,(H,12,13)
Standard InChI Key: JDOBTNSNDVPIHW-UHFFFAOYSA-N
Associated Targets(non-human)
Mycobacterium tuberculosis 203094 Activities
Neisseria gonorrhoeae 1461 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Escherichia coli 133304 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Klebsiella pneumoniae 43867 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Proteus vulgaris 5823 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serratia marcescens 3237 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Shigella flexneri 1836 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Pseudomonas aeruginosa 123386 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Streptococcus pyogenes 16140 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Staphylococcus aureus 210822 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Trichophyton rubrum 3646 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Nannizzia gypsea 2039 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Trichophyton tonsurans 138 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Trichophyton violaceum 39 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Trichophyton interdigitale 197 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Epidermophyton floccosum 561 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Candida albicans 78123 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Rattus norvegicus 775804 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: Unknown | 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: 231.13 | Molecular Weight (Monoisotopic): 231.0256 | AlogP: 3.09 | #Rotatable Bonds: 2 |
| Polar Surface Area: 71.25 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.30 | CX Basic pKa: | CX LogP: 2.25 | CX LogD: 1.23 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.81 | Np Likeness Score: -1.46 |
References
| 1. Burgart YV,Agafonova NA,Shchegolkov EV,Krasnykh OP,Kushch SO,Evstigneeva NP,Gerasimova NA,Maslova VV,Triandafilova GA,Solodnikov SY,Ulitko MV,Makhaeva GF,Rudakova EV,Borisevich SS,Zilberberg NV,Kungurov NV,Saloutin VI,Chupakhin ON. (2020) Multiple biological active 4-aminopyrazoles containing trifluoromethyl and their 4-nitroso-precursors: Synthesis and evaluation., 208 [PMID:32932211] [10.1016/j.ejmech.2020.112768] |
Source
Source(1):