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ID: ALA3213966
Max Phase: Preclinical
Molecular Formula: C9H11NO2
Molecular Weight: 165.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(/C=N/O)cc1
Standard InChI: InChI=1S/C9H11NO2/c1-2-12-9-5-3-8(4-6-9)7-10-11/h3-7,11H,2H2,1H3/b10-7+
Standard InChI Key: RVWVABYZHRUUEC-JXMROGBWSA-N
Associated Targets(Human)
ATPase family AAA domain-containing protein 5 122566 Activities
DNA polymerase iota 116820 Activities
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Ataxin-2 54410 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Inositol monophosphatase 1 16203 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: 165.19 | Molecular Weight (Monoisotopic): 165.0790 | AlogP: 1.89 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.82 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.79 | CX Basic pKa: 2.60 | CX LogP: 1.89 | CX LogD: 1.75 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.42 | Np Likeness Score: -1.01 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):