| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2281794
Max Phase: Preclinical
Molecular Formula: C23H18F4N2O
Molecular Weight: 414.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C(=O)N/N=C/c1ccc(C(F)(F)F)cc1)c1ccc(-c2ccccc2)c(F)c1
Standard InChI: InChI=1S/C23H18F4N2O/c1-15(18-9-12-20(21(24)13-18)17-5-3-2-4-6-17)22(30)29-28-14-16-7-10-19(11-8-16)23(25,26)27/h2-15H,1H3,(H,29,30)/b28-14+
Standard InChI Key: TUJGPCMBJVILQQ-CCVNUDIWSA-N
Associated Targets(non-human)
Photorhabdus luminescens 66 Activities
Klebsiella aerogenes 4963 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Acinetobacter radioresistens 97 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Salmonella paratyphi 588 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Micrococcus lylae 60 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 |
|---|
Proteus vulgaris 5823 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 |
|---|
Staphylococcus aureus 210822 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Staphylococcus cohnii 118 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Micrococcus luteus 7463 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Aspergillus 103 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Pichia membranifaciens 35 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Kluyveromyces marxianus 909 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Schwanniomyces occidentalis 30 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Nakaseomyces glabratus 9108 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Candida tropicalis 8381 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Candida parapsilosis 8521 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 |
|---|
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: 414.40 | Molecular Weight (Monoisotopic): 414.1355 | AlogP: 5.77 | #Rotatable Bonds: 5 |
| Polar Surface Area: 41.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.78 | CX Basic pKa: 1.13 | CX LogP: 6.15 | CX LogD: 6.15 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.32 | Np Likeness Score: -1.33 |
References
| 1. Ckla P, Tatar E, Kucukguzel I, Sahin F, Yurdakul D, Basu A, Krishnan R, Nichols DB, Kaushik-Basu N, Kucukguzel SG. (2013) Synthesis and characterization of flurbiprofen hydrazide derivatives as potential anti-HCV, anticancer and antimicrobial agents, 22 (12): [10.1007/s00044-013-0550-3] |
Source
Source(1):