The store will not work correctly when cookies are disabled.
ID: ALA1710115
Max Phase: Preclinical
Molecular Formula: C17H19N3O3
Molecular Weight: 313.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1nc2oc3c(O)ncnc3c2c2c1COC(C)(C)C2
Standard InChI: InChI=1S/C17H19N3O3/c1-8(2)12-10-6-22-17(3,4)5-9(10)11-13-14(23-16(11)20-12)15(21)19-7-18-13/h7-8H,5-6H2,1-4H3,(H,18,19,21)
Standard InChI Key: DPJKBXXOGCADBZ-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: 313.36 | Molecular Weight (Monoisotopic): 313.1426 | AlogP: 3.45 | #Rotatable Bonds: 1 |
| Polar Surface Area: 81.27 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.80 | CX Basic pKa: | CX LogP: 3.04 | CX LogD: 3.04 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.74 | Np Likeness Score: -0.65 |
References
| 1. PubChem BioAssay data set, |
