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ID: ALA2252511
Max Phase: Preclinical
Molecular Formula: C13H11Cl3N2O2
Molecular Weight: 333.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C1Cc2c([nH]c3ccccc23)C(C(Cl)(Cl)Cl)N1
Standard InChI: InChI=1S/C13H11Cl3N2O2/c14-13(15,16)11-10-7(5-9(18-11)12(19)20)6-3-1-2-4-8(6)17-10/h1-4,9,11,17-18H,5H2,(H,19,20)
Standard InChI Key: RLLMGLXVDLFPKW-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: 333.60 | Molecular Weight (Monoisotopic): 331.9886 | AlogP: 3.18 | #Rotatable Bonds: 1 |
| Polar Surface Area: 65.12 | Molecular Species: ACID | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.89 | CX Basic pKa: 4.65 | CX LogP: 2.13 | CX LogD: -0.26 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.70 | 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):