| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2252514
Max Phase: Preclinical
Molecular Formula: C14H13Cl3N2O2
Molecular Weight: 347.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C1Cc2c([nH]c3ccccc23)C(C(Cl)(Cl)Cl)N1
Standard InChI: InChI=1S/C14H13Cl3N2O2/c1-21-13(20)10-6-8-7-4-2-3-5-9(7)18-11(8)12(19-10)14(15,16)17/h2-5,10,12,18-19H,6H2,1H3
Standard InChI Key: CJWDYOHIEVDNQM-UHFFFAOYSA-N
Associated Targets(non-human)
Lipaphis erysimi 85 Activities
Culex quinquefasciatus 137 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 347.63 | Molecular Weight (Monoisotopic): 346.0043 | AlogP: 3.27 | #Rotatable Bonds: 1 |
| Polar Surface Area: 54.12 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.19 | CX LogP: 3.06 | CX LogD: 3.06 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.61 | Np Likeness Score: 0.31 |
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):