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ID: ALA2402868
Max Phase: Preclinical
Molecular Formula: C8H13NO6P2
Molecular Weight: 281.14
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=P(O)(O)C(CNc1ccccc1)P(=O)(O)O
Standard InChI: InChI=1S/C8H13NO6P2/c10-16(11,12)8(17(13,14)15)6-9-7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H2,10,11,12)(H2,13,14,15)
Standard InChI Key: FPDLBFDOXAQQPI-UHFFFAOYSA-N
Associated Targets(Human)
PBMC 10003 Activities
Hydroxyapatite 165 Activities
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Associated Targets(non-human)
L929 3802 Activities
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Human immunodeficiency virus type 1 integrase 9041 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: 281.14 | Molecular Weight (Monoisotopic): 281.0218 | AlogP: 0.78 | #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: 0.86 | CX Basic pKa: 5.04 | CX LogP: -2.21 | CX LogD: -5.59 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.50 | Np Likeness Score: -0.27 |
References
| 1. Granchi D, Scarso A, Bianchini G, Chiminazzo A, Minto A, Sgarbossa P, Michelin RA, Di Pompo G, Avnet S, Strukul G.. (2013) Low toxicity and unprecedented anti-osteoclast activity of a simple sulfur-containing gem-bisphosphonate: a comparative study., 65 [PMID:23748153] [10.1016/j.ejmech.2013.04.032] |
| 2. Agapkina J, Yanvarev D, Anisenko A, Korolev S, Vepsäläinen J, Kochetkov S, Gottikh M.. (2014) Specific features of HIV-1 integrase inhibition by bisphosphonate derivatives., 73 [PMID:24378711] [10.1016/j.ejmech.2013.11.028] |
Source
Source(1):