| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2252515
Max Phase: Preclinical
Molecular Formula: C19H13ClN2O2
Molecular Weight: 336.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(Cl)cc2)n1
Standard InChI: InChI=1S/C19H13ClN2O2/c1-24-19(23)16-10-14-13-4-2-3-5-15(13)21-18(14)17(22-16)11-6-8-12(20)9-7-11/h2-10,21H,1H3
Standard InChI Key: DTWOZTKIUZICRR-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 |
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Properties
| Molecular Weight: 336.78 | Molecular Weight (Monoisotopic): 336.0666 | AlogP: 4.82 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.98 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.97 | CX Basic pKa: 1.64 | CX LogP: 4.70 | CX LogD: 4.70 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.53 | Np Likeness Score: -0.43 |
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):