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ID: ALA369284
Max Phase: Preclinical
Molecular Formula: C6H14N2O12P2
Molecular Weight: 368.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])OCC(CCCC(P(=O)(O)O)P(=O)(O)O)O[N+](=O)[O-]
Standard InChI: InChI=1S/C6H14N2O12P2/c9-7(10)19-4-5(20-8(11)12)2-1-3-6(21(13,14)15)22(16,17)18/h5-6H,1-4H2,(H2,13,14,15)(H2,16,17,18)
Standard InChI Key: VHXWYMBLSQUWRQ-UHFFFAOYSA-N
Associated Targets(non-human)
Rattus norvegicus (775804 Activities)
Rattus (17 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: 368.13 | Molecular Weight (Monoisotopic): 368.0022 | AlogP: -0.38 | #Rotatable Bonds: 11 |
| Polar Surface Area: 219.80 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 14 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.21 | CX Basic pKa: | CX LogP: -1.10 | CX LogD: -5.85 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.21 | Np Likeness Score: 0.33 |
References
| 1. Lazzarato L, Rolando B, Lolli ML, Tron GC, Fruttero R, Gasco A, Deleide G, Guenther HL.. (2005) Synthesis of NO-donor bisphosphonates and their in-vitro action on bone resorption., 48 (5): [PMID:15743175] [10.1021/jm040830d] |
Source
Source(1):