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N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
ID: ALA1347978
Max Phase: Preclinical
Molecular Formula: C12H13NO4
Molecular Weight: 235.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1cc2c(cc1C(C)=O)OCCO2
Standard InChI: InChI=1S/C12H13NO4/c1-7(14)9-5-11-12(17-4-3-16-11)6-10(9)13-8(2)15/h5-6H,3-4H2,1-2H3,(H,13,15)
Standard InChI Key: VVZPWIBZIOPBLT-UHFFFAOYSA-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: 235.24 | Molecular Weight (Monoisotopic): 235.0845 | AlogP: 1.62 | #Rotatable Bonds: 2 |
| Polar Surface Area: 64.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.38 | CX Basic pKa: | CX LogP: 0.93 | CX LogD: 0.93 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.79 | Np Likeness Score: -0.95 |
References
| 1. PubChem BioAssay data set, |
