| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA200107
Max Phase: Preclinical
Molecular Formula: C15H16F2O7P2
Molecular Weight: 408.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2cccc(CC(O)(P(=O)(O)O)P(=O)(O)O)c2)c(F)cc1F
Standard InChI: InChI=1S/C15H16F2O7P2/c1-9-5-12(14(17)7-13(9)16)11-4-2-3-10(6-11)8-15(18,25(19,20)21)26(22,23)24/h2-7,18H,8H2,1H3,(H2,19,20,21)(H2,22,23,24)
Standard InChI Key: AIIFWEAZXJDTSZ-UHFFFAOYSA-N
Associated Targets(non-human)
HK Hexokinase (115 Activities)
Farnesyl pyrophosphate synthase (85 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 408.23 | Molecular Weight (Monoisotopic): 408.0339 | AlogP: 2.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 135.29 | Molecular Species: ACID | HBA: 3 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 0.69 | CX Basic pKa: | CX LogP: 1.89 | CX LogD: -3.04 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.48 | Np Likeness Score: -0.29 |
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):