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ID: ALA3211106
Max Phase: Preclinical
Molecular Formula: C24H25NO5
Molecular Weight: 407.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=C(C)N=C2CC(C)(C)CC(O)=C2C1c1coc2ccccc2c1=O
Standard InChI: InChI=1S/C24H25NO5/c1-5-29-23(28)19-13(2)25-16-10-24(3,4)11-17(26)21(16)20(19)15-12-30-18-9-7-6-8-14(18)22(15)27/h6-9,12,20,26H,5,10-11H2,1-4H3
Standard InChI Key: RPKTUOJFZNRNDO-UHFFFAOYSA-N
Associated Targets(Human)
Neuropeptide S receptor 15785 Activities
Importin subunit beta-1/Snurportin-1 25097 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Ataxin-2 54410 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 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: 407.47 | Molecular Weight (Monoisotopic): 407.1733 | AlogP: 4.80 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.10 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.44 | CX Basic pKa: 3.89 | CX LogP: 3.10 | CX LogD: 3.07 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.74 | Np Likeness Score: -0.28 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):