| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2253365
Max Phase: Preclinical
Molecular Formula: C25H21BrOS
Molecular Weight: 449.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CC(=S)C2=C(C1)Oc1ccc3ccccc3c1C2c1cccc(Br)c1
Standard InChI: InChI=1S/C25H21BrOS/c1-25(2)13-20-24(21(28)14-25)22(16-7-5-8-17(26)12-16)23-18-9-4-3-6-15(18)10-11-19(23)27-20/h3-12,22H,13-14H2,1-2H3
Standard InChI Key: MWAYLTQKEFTQTK-UHFFFAOYSA-N
Associated Targets(non-human)
Spodoptera litura 1708 Activities
Alternaria porri 47 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Fusarium oxysporum 3998 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Athelia rolfsii 768 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Macrophomina phaseolina 474 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: 449.41 | Molecular Weight (Monoisotopic): 448.0496 | AlogP: 7.57 | #Rotatable Bonds: 1 |
| Polar Surface Area: 9.23 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.12 | CX LogD: 7.12 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.35 | Np Likeness Score: -0.38 |
References
| 1. Khurana JM, Magoo D, Aggarwal K, Aggarwal N, Kumar R, Srivastava C.. (2012) Synthesis of novel 12-aryl-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thiones and evaluation of their biocidal effects., 58 [PMID:23153816] [10.1016/j.ejmech.2012.10.025] |
Source
Source(1):