| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2252513
Max Phase: Preclinical
Molecular Formula: C20H20N2O4
Molecular Weight: 352.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccc(O)c(OC)c2)N1
Standard InChI: InChI=1S/C20H20N2O4/c1-25-17-9-11(7-8-16(17)23)18-19-13(10-15(22-18)20(24)26-2)12-5-3-4-6-14(12)21-19/h3-9,15,18,21-23H,10H2,1-2H3
Standard InChI Key: BGCTZYDFAWJFDE-UHFFFAOYSA-N
Associated Targets(non-human)
Lipaphis erysimi 85 Activities
Culex quinquefasciatus 137 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 352.39 | Molecular Weight (Monoisotopic): 352.1423 | AlogP: 2.66 | #Rotatable Bonds: 3 |
| Polar Surface Area: 83.58 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.92 | CX Basic pKa: 4.46 | CX LogP: 2.75 | CX LogD: 2.75 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.63 | Np Likeness Score: 0.54 |
References
| 1. Zeng Y, Zhang Y, Weng Q, Hu M, Zhong G.. (2010) Cytotoxic and insecticidal activities of derivatives of harmine, a natural insecticidal component isolated from Peganum harmala., 15 (11): [PMID:21060288] [10.3390/molecules15117775] |
Source
Source(1):