| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2252517
Max Phase: Preclinical
Molecular Formula: C23H17ClN4O2
Molecular Weight: 416.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cc2c([nH]c3ccccc32)c(-c2c(C)nn(-c3ccccc3)c2Cl)n1
Standard InChI: InChI=1S/C23H17ClN4O2/c1-13-19(22(24)28(27-13)14-8-4-3-5-9-14)21-20-16(12-18(26-21)23(29)30-2)15-10-6-7-11-17(15)25-20/h3-12,25H,1-2H3
Standard InChI Key: RSJBBYJNCNCAQJ-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 |
|---|
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: 416.87 | Molecular Weight (Monoisotopic): 416.1040 | AlogP: 5.32 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.80 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.53 | CX Basic pKa: 1.59 | CX LogP: 4.63 | CX LogD: 4.63 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.40 | Np Likeness Score: -0.73 |
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):