| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2270948
Max Phase: Preclinical
Molecular Formula: C22H23F3N4O4S2
Molecular Weight: 528.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(Cc2nnc(Nc3ccc(C(F)(F)F)cc3)s2)c(S(=O)(=O)N2CCCC2)cc1OC
Standard InChI: InChI=1S/C22H23F3N4O4S2/c1-32-17-11-14(19(13-18(17)33-2)35(30,31)29-9-3-4-10-29)12-20-27-28-21(34-20)26-16-7-5-15(6-8-16)22(23,24)25/h5-8,11,13H,3-4,9-10,12H2,1-2H3,(H,26,28)
Standard InChI Key: PXHZHSCAQOCFHH-UHFFFAOYSA-N
Associated Targets(non-human)
Fulvia fulva 138 Activities
Aspergillus versicolor 452 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Aspergillus flavus 8875 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Aspergillus niger 16508 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Aspergillus fumigatus 16427 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Trichoderma viride 1263 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Penicillium ochrochloron 549 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Talaromyces funiculosus 619 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Listeria monocytogenes 2626 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Salmonella typhimurium 15756 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Proteus mirabilis 3894 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 |
|---|
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 |
|---|
Micrococcus flavus 568 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Bacillus cereus 7522 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: 528.58 | Molecular Weight (Monoisotopic): 528.1113 | AlogP: 4.69 | #Rotatable Bonds: 8 |
| Polar Surface Area: 93.65 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.57 | CX Basic pKa: 0.60 | CX LogP: 3.85 | CX LogD: 3.85 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.45 | Np Likeness Score: -1.83 |
References
| 1. Camoutsis C, Geronikaki A, Ciric A, Soković M, Zoumpoulakis P, Zervou M.. (2010) Sulfonamide-1,2,4-thiadiazole derivatives as antifungal and antibacterial agents: synthesis, biological evaluation, lipophilicity, and conformational studies., 58 (2): [PMID:20118573] [10.1248/cpb.58.160] |
Source
Source(1):