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SID24809037
ID: ALA1484328
Chembl Id: CHEMBL1484328
Cas Number: 3929-07-5
PubChem CID: 2796391
Max Phase: Preclinical
Molecular Formula: C9H10N2O5
Molecular Weight: 226.19
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(c1ccc([N+](=O)[O-])o1)N1CCOCC1
Standard InChI: InChI=1S/C9H10N2O5/c12-9(10-3-5-15-6-4-10)7-1-2-8(16-7)11(13)14/h1-2H,3-6H2
Standard InChI Key: ICWMNSOEVBHADK-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 |
|---|
Calculated Properties
| Molecular Weight: 226.19 | Molecular Weight (Monoisotopic): 226.0590 | AlogP: 0.66 | #Rotatable Bonds: 2 |
| Polar Surface Area: 85.82 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 0.14 | CX LogD: 0.14 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.55 | Np Likeness Score: -2.24 |
References
| 1. PubChem BioAssay data set, |
