The store will not work correctly when cookies are disabled.
SID26670423
ID: ALA1494080
Chembl Id: CHEMBL1494080
PubChem CID: 16682644
Max Phase: Preclinical
Molecular Formula: C17H15N3O3
Molecular Weight: 309.33
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(NCCO)c1ccc2c3n(nc2c1)-c1ccccc1CO3
Standard InChI: InChI=1S/C17H15N3O3/c21-8-7-18-16(22)11-5-6-13-14(9-11)19-20-15-4-2-1-3-12(15)10-23-17(13)20/h1-6,9,21H,7-8,10H2,(H,18,22)
Standard InChI Key: QGZHFDDNQANHBN-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: 309.33 | Molecular Weight (Monoisotopic): 309.1113 | AlogP: 1.64 | #Rotatable Bonds: 3 |
| Polar Surface Area: 76.38 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.35 | CX LogP: 1.50 | CX LogD: 1.50 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.77 | Np Likeness Score: -0.84 |
References
| 1. PubChem BioAssay data set, |
