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ID: ALA1362116
Max Phase: Preclinical
Molecular Formula: C20H16N2O6
Molecular Weight: 380.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1ccc(NC(=O)c2ccc(COc3ccccc3[N+](=O)[O-])o2)cc1
Standard InChI: InChI=1S/C20H16N2O6/c1-13(23)14-6-8-15(9-7-14)21-20(24)19-11-10-16(28-19)12-27-18-5-3-2-4-17(18)22(25)26/h2-11H,12H2,1H3,(H,21,24)
Standard InChI Key: BLRXOTSKXPWMML-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: 380.36 | Molecular Weight (Monoisotopic): 380.1008 | AlogP: 4.22 | #Rotatable Bonds: 7 |
| Polar Surface Area: 111.68 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.12 | CX Basic pKa: | CX LogP: 3.11 | CX LogD: 3.11 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.37 | Np Likeness Score: -1.69 |
References
| 1. PubChem BioAssay data set, |
