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ID: ALA1719517
Max Phase: Preclinical
Molecular Formula: C17H15NO3
Molecular Weight: 281.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCn1c(=O)c2ccccc2c2ccccc2c1=O
Standard InChI: InChI=1S/C17H15NO3/c1-21-11-10-18-16(19)14-8-4-2-6-12(14)13-7-3-5-9-15(13)17(18)20/h2-9H,10-11H2,1H3
Standard InChI Key: YXMGBEAKUNTQFW-UHFFFAOYSA-N
Associated Targets(Human)
Troponin, cardiac muscle 276 Activities
Chromobox protein homolog 1 92434 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Geminin 128009 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: 281.31 | Molecular Weight (Monoisotopic): 281.1052 | AlogP: 2.16 | #Rotatable Bonds: 3 |
| Polar Surface Area: 48.30 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.52 | CX LogD: 2.52 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.74 | Np Likeness Score: -0.75 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):