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ID: ALA3718122
Max Phase: Preclinical
Molecular Formula: C18H14N2O
Molecular Weight: 274.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc2ccc(/C=C/C(=O)c3ccncc3)nc12
Standard InChI: InChI=1S/C18H14N2O/c1-13-3-2-4-15-5-6-16(20-18(13)15)7-8-17(21)14-9-11-19-12-10-14/h2-12H,1H3/b8-7+
Standard InChI Key: ZWVCUPNQTHQZGA-BQYQJAHWSA-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: 274.32 | Molecular Weight (Monoisotopic): 274.1106 | AlogP: 3.83 | #Rotatable Bonds: 3 |
| Polar Surface Area: 42.85 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.98 | CX LogP: 3.58 | CX LogD: 3.58 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.54 | Np Likeness Score: -0.94 |
References
| 1. (2013) Family of PFKFB3 inhibitors with anti-neoplastic activities, |
