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ID: ALA3212727
Max Phase: Preclinical
Molecular Formula: C11H13NO3
Molecular Weight: 207.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(/C=N/O)Cc1ccc2c(c1)OCO2
Standard InChI: InChI=1S/C11H13NO3/c1-8(6-12-13)4-9-2-3-10-11(5-9)15-7-14-10/h2-3,5-6,8,13H,4,7H2,1H3/b12-6+
Standard InChI Key: ISLHQWBNLXYVQG-WUXMJOGZSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 207.23 | Molecular Weight (Monoisotopic): 207.0895 | AlogP: 2.05 | #Rotatable Bonds: 3 |
| Polar Surface Area: 51.05 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.01 | CX Basic pKa: 2.22 | CX LogP: 2.07 | CX LogD: 2.07 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.47 | Np Likeness Score: 0.46 |
References
| 1. PubChem BioAssay data set, |
