| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2253375
Max Phase: Preclinical
Molecular Formula: C23H17BrOS
Molecular Weight: 421.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: S=C1CCCC2=C1C(c1ccccc1Br)c1c(ccc3ccccc13)O2
Standard InChI: InChI=1S/C23H17BrOS/c24-17-9-4-3-8-16(17)22-21-15-7-2-1-6-14(15)12-13-19(21)25-18-10-5-11-20(26)23(18)22/h1-4,6-9,12-13,22H,5,10-11H2
Standard InChI Key: PPPUVGONERENQN-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: 421.36 | Molecular Weight (Monoisotopic): 420.0183 | AlogP: 6.93 | #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: 6.53 | CX LogD: 6.53 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.39 | Np Likeness Score: -0.39 |
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):