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SID49646761
ID: ALA3186069
Chembl Id: CHEMBL3186069
PubChem CID: 135580822
Max Phase: Preclinical
Molecular Formula: C17H15N3O3
Molecular Weight: 309.33
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COc1cc(/C=N/NC(=O)c2cc3ccccc3[nH]2)ccc1O
Standard InChI: InChI=1S/C17H15N3O3/c1-23-16-8-11(6-7-15(16)21)10-18-20-17(22)14-9-12-4-2-3-5-13(12)19-14/h2-10,19,21H,1H3,(H,20,22)/b18-10+
Standard InChI Key: JPUYNZUUPSYIJB-VCHYOVAHSA-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: 2.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 86.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.59 | CX Basic pKa: 1.67 | CX LogP: 2.52 | CX LogD: 2.52 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.51 | Np Likeness Score: -0.94 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. Dhameja M, Gupta P.. (2019) Synthetic heterocyclic candidates as promising α-glucosidase inhibitors: An overview., 176 [PMID:31112894] [10.1016/j.ejmech.2019.04.025] |
