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SID17413132
ID: ALA1985891
Chembl Id: CHEMBL1985891
PubChem CID: 9585440
Max Phase: Preclinical
Molecular Formula: C17H14N2O5
Molecular Weight: 326.31
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(N/N=C/c1ccc2c(c1)OCO2)C1COc2ccccc2O1
Standard InChI: InChI=1S/C17H14N2O5/c20-17(16-9-21-12-3-1-2-4-14(12)24-16)19-18-8-11-5-6-13-15(7-11)23-10-22-13/h1-8,16H,9-10H2,(H,19,20)/b18-8+
Standard InChI Key: VISGKRUDNQXYME-QGMBQPNBSA-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: 326.31 | Molecular Weight (Monoisotopic): 326.0903 | AlogP: 1.71 | #Rotatable Bonds: 3 |
| Polar Surface Area: 78.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.34 | CX Basic pKa: 1.19 | CX LogP: 2.13 | CX LogD: 2.13 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.69 | Np Likeness Score: -0.78 |
References
| 1. PubChem BioAssay data set, |
