| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2229475
Max Phase: Preclinical
Molecular Formula: C16H24ClNO
Molecular Weight: 245.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)NCCc1ccc2c(c1)C=CC(C)(C)O2.Cl
Standard InChI: InChI=1S/C16H23NO.ClH/c1-12(2)17-10-8-13-5-6-15-14(11-13)7-9-16(3,4)18-15;/h5-7,9,11-12,17H,8,10H2,1-4H3;1H
Standard InChI Key: CQUFTYFONNVQAH-UHFFFAOYSA-N
Associated Targets(non-human)
Colletotrichum fragariae 147 Activities
Cucumis sativus 803 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Agrostis stolonifera 91 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Lactuca sativa 1092 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Coptotermes formosanus 677 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: 245.37 | Molecular Weight (Monoisotopic): 245.1780 | AlogP: 3.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 21.26 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.27 | CX LogP: 3.49 | CX LogD: 0.78 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.88 | Np Likeness Score: 1.32 |
References
| 1. Meepagala KM, Schrader KK, Burandt CL, Wedge DE, Duke SO.. (2010) New class of algicidal compounds and fungicidal activities derived from a chromene amide of Amyris texana., 58 (17): [PMID:20695429] [10.1021/jf101626g] |
| 2. Meepagala KM, Osbrink W, Burandt C, Lax A, Duke SO.. (2011) Natural-product-based chromenes as a novel class of potential termiticides., 67 (11): [PMID:21560225] [10.1002/ps.2196] |
Source
Source(1):