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ID: ALA199439
Max Phase: Preclinical
Molecular Formula: C8H19NO7P2
Molecular Weight: 303.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=P(O)(O)C(O)(NC1CCCCCC1)P(=O)(O)O
Standard InChI: InChI=1S/C8H19NO7P2/c10-8(17(11,12)13,18(14,15)16)9-7-5-3-1-2-4-6-7/h7,9-10H,1-6H2,(H2,11,12,13)(H2,14,15,16)
Standard InChI Key: KDUHURJOFQCYGZ-UHFFFAOYSA-N
Associated Targets(Human)
KB (17409 Activities)
Associated Targets(non-human)
HK Hexokinase (115 Activities)
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Dictyostelium discoideum (81 Activities)
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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 |
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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: 303.19 | Molecular Weight (Monoisotopic): 303.0637 | AlogP: 0.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 147.32 | Molecular Species: ACID | HBA: 4 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -0.47 | CX Basic pKa: 2.06 | CX LogP: -0.81 | CX LogD: -4.94 |
| Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.25 | Np Likeness Score: 0.12 |
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):