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ID: ALA2252512
Max Phase: Preclinical
Molecular Formula: C19H18N2O4
Molecular Weight: 338.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)ccc1O
Standard InChI: InChI=1S/C19H18N2O4/c1-25-16-8-10(6-7-15(16)22)17-18-12(9-14(21-17)19(23)24)11-4-2-3-5-13(11)20-18/h2-8,14,17,20-22H,9H2,1H3,(H,23,24)
Standard InChI Key: FJJFUMBHEOHXLC-UHFFFAOYSA-N
Associated Targets(non-human)
Lipaphis erysimi 85 Activities
Culex quinquefasciatus 137 Activities
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Molecule Features
| Natural Product: Yes | 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: 338.36 | Molecular Weight (Monoisotopic): 338.1267 | AlogP: 2.57 | #Rotatable Bonds: 3 |
| Polar Surface Area: 94.58 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.56 | CX Basic pKa: 8.25 | CX LogP: 0.14 | CX LogD: 0.09 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.59 | Np Likeness Score: 0.61 |
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):