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ID: ALA3719281
Max Phase: Preclinical
Molecular Formula: C17H11FN2O
Molecular Weight: 278.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc2ccccc2n1)c1ccnc(F)c1
Standard InChI: InChI=1S/C17H11FN2O/c18-17-11-13(9-10-19-17)16(21)8-7-14-6-5-12-3-1-2-4-15(12)20-14/h1-11H/b8-7+
Standard InChI Key: JMCJFQZHOMQPLM-BQYQJAHWSA-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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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: 3.87 | CX LogP: 3.60 | CX LogD: 3.60 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.42 | Np Likeness Score: -1.04 |
References
| 1. (2013) Family of PFKFB3 inhibitors with anti-neoplastic activities, |
Source
Source(1):