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ID: ALA3715765
Max Phase: Preclinical
Molecular Formula: C17H11FN2O
Molecular Weight: 278.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc2cccc(F)c2n1)c1ccncc1
Standard InChI: InChI=1S/C17H11FN2O/c18-15-3-1-2-13-4-5-14(20-17(13)15)6-7-16(21)12-8-10-19-11-9-12/h1-11H/b7-6+
Standard InChI Key: VZYQJMZAYLZMLM-VOTSOKGWSA-N
Associated Targets(Human)
Jurkat 10389 Activities
NCI-H82 178 Activities
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NCI-H1437 152 Activities
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6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 1469 Activities
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Liver microsome 8277 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 278.29 | Molecular Weight (Monoisotopic): 278.0855 | AlogP: 3.67 | #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: 3.25 | CX LogP: 3.21 | CX LogD: 3.21 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.54 | Np Likeness Score: -1.15 |
References
| 1. (2013) Family of PFKFB3 inhibitors with anti-neoplastic activities, |
Source
Source(1):