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3-(8-Hydroxyquinolin-2-yl)-1-pyridin-4-yl-propenone
ID: ALA3715519
Chembl Id: CHEMBL3715519
PubChem CID: 68103724
Max Phase: Preclinical
Molecular Formula: C17H12N2O2
Molecular Weight: 276.30
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(/C=C/c1ccc2cccc(O)c2n1)c1ccncc1
Standard InChI: InChI=1S/C17H12N2O2/c20-15(12-8-10-18-11-9-12)7-6-14-5-4-13-2-1-3-16(21)17(13)19-14/h1-11,21H/b7-6+
Standard InChI Key: DROJYBGOPVMSMV-VOTSOKGWSA-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: 276.30 | Molecular Weight (Monoisotopic): 276.0899 | AlogP: 3.23 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.08 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.92 | CX Basic pKa: 4.18 | CX LogP: 2.76 | CX LogD: 2.75 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.59 | Np Likeness Score: -0.48 |
References
| 1. (2013) Family of PFKFB3 inhibitors with anti-neoplastic activities, |
