| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2259995
Max Phase: Preclinical
Molecular Formula: C21H19NO3S
Molecular Weight: 365.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1c(/N=C/c2c(O)ccc3ccccc23)sc2c1CCC2
Standard InChI: InChI=1S/C21H19NO3S/c1-2-25-21(24)19-15-8-5-9-18(15)26-20(19)22-12-16-14-7-4-3-6-13(14)10-11-17(16)23/h3-4,6-7,10-12,23H,2,5,8-9H2,1H3/b22-12+
Standard InChI Key: RNFBNMPEQHRFBY-WSDLNYQXSA-N
Associated Targets(non-human)
Candida albicans (78123 Activities)
Brucella abortus (80 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Shigella boydii (323 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 (150 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 |
|---|
Pseudomonas putida (467 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 |
|---|
Staphylococcus aureus (210822 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: 365.45 | Molecular Weight (Monoisotopic): 365.1086 | AlogP: 5.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.89 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.63 | CX Basic pKa: | CX LogP: 5.98 | CX LogD: 5.96 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.52 | Np Likeness Score: -1.08 |
References
| 1. Altundas A, Sar N, Colak N, Ogutcu H. (2010) Synthesis and biological activity of new cycloalkylthiophene-Schiff bases and their Cr(III) and Zn(II) complexes, 19 (6): [10.1007/s00044-009-9214-8] |
Source
Source(1):