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SID49822247
ID: ALA1586356
Chembl Id: CHEMBL1586356
PubChem CID: 8246695
Max Phase: Preclinical
Molecular Formula: C16H16N2O5
Molecular Weight: 316.31
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COc1ccc(CCOC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1
Standard InChI: InChI=1S/C16H16N2O5/c1-22-13-5-2-11(3-6-13)8-9-23-16(19)12-4-7-14(17)15(10-12)18(20)21/h2-7,10H,8-9,17H2,1H3
Standard InChI Key: WDCXUDUWGZVAQD-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: 316.31 | Molecular Weight (Monoisotopic): 316.1059 | AlogP: 2.59 | #Rotatable Bonds: 6 |
| Polar Surface Area: 104.69 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.59 | CX LogD: 3.59 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.38 | Np Likeness Score: -0.88 |
References
| 1. PubChem BioAssay data set, |
