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ID: ALA202878
Max Phase: Preclinical
Molecular Formula: C13H14FNO6P2
Molecular Weight: 361.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=P(O)(O)C(Nc1ccc(F)c(-c2ccccc2)c1)P(=O)(O)O
Standard InChI: InChI=1S/C13H14FNO6P2/c14-12-7-6-10(8-11(12)9-4-2-1-3-5-9)15-13(22(16,17)18)23(19,20)21/h1-8,13,15H,(H2,16,17,18)(H2,19,20,21)
Standard InChI Key: GYJMOIAZSFBVFH-UHFFFAOYSA-N
Associated Targets(non-human)
HK Hexokinase (115 Activities)
Farnesyl pyrophosphate synthase (85 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 |
|---|
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: 361.20 | Molecular Weight (Monoisotopic): 361.0280 | AlogP: 2.54 | #Rotatable Bonds: 5 |
| Polar Surface Area: 127.09 | Molecular Species: ACID | HBA: 3 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 0.95 | CX Basic pKa: | CX LogP: 1.87 | CX LogD: -2.95 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.52 | Np Likeness Score: -0.73 |
References
| 1. Hudock MP, Sanz-Rodríguez CE, Song Y, Chan JM, Zhang Y, Odeh S, Kosztowski T, Leon-Rossell A, Concepción JL, Yardley V, Croft SL, Urbina JA, Oldfield E.. (2006) Inhibition of Trypanosoma cruzi hexokinase by bisphosphonates., 49 (1): [PMID:16392806] [10.1021/jm0582625] |
Source
Source(1):