Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA202440
Max Phase: Preclinical
Molecular Formula: C8H9NO3
Molecular Weight: 167.16
Molecule Type: Small molecule
Associated Items:
ID: ALA202440
Max Phase: Preclinical
Molecular Formula: C8H9NO3
Molecular Weight: 167.16
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(/C=N/O)ccc1O
Standard InChI: InChI=1S/C8H9NO3/c1-12-8-4-6(5-9-11)2-3-7(8)10/h2-5,10-11H,1H3/b9-5+
Standard InChI Key: RJJVVYVLHWMYAA-WEVVVXLNSA-N
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 167.16 | Molecular Weight (Monoisotopic): 167.0582 | AlogP: 1.21 | #Rotatable Bonds: 2 |
Polar Surface Area: 62.05 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 7.18 | CX Basic pKa: 2.07 | CX LogP: 1.23 | CX LogD: 0.81 |
Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.40 | Np Likeness Score: 0.22 |
1. Tao YH, Yuan Z, Tang XQ, Xu HB, Yang XL.. (2006) Inhibition of GABA shunt enzymes' activity by 4-hydroxybenzaldehyde derivatives., 16 (3): [PMID:16290145] [10.1016/j.bmcl.2005.10.040] |
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