ID: ALA3577851
Chembl Id: CHEMBL3577851
PubChem CID: 16754669
Max Phase: Preclinical
Molecular Formula: C6H17NO7P2
Molecular Weight: 277.15
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COP(=O)(OC)C(O)(CCCN)P(=O)(O)O
Standard InChI: InChI=1S/C6H17NO7P2/c1-13-16(12,14-2)6(8,4-3-5-7)15(9,10)11/h8H,3-5,7H2,1-2H3,(H2,9,10,11)
Standard InChI Key: VMLAAKSEJHUUMW-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 277.15 | Molecular Weight (Monoisotopic): 277.0480 | AlogP: 0.03 | #Rotatable Bonds: 7 |
| Polar Surface Area: 139.31 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 0.99 | CX Basic pKa: 9.89 | CX LogP: -2.83 | CX LogD: -3.05 |
| Aromatic Rings: ┄ | Heavy Atoms: 16 | QED Weighted: 0.48 | Np Likeness Score: 0.63 |
| 1. Puljula E, Turhanen P, Vepsäläinen J, Monteil M, Lecouvey M, Weisell J.. (2015) Structural requirements for bisphosphonate binding on hydroxyapatite: NMR study of bisphosphonate partial esters., 6 (4): [PMID:25893039] [10.1021/ml5004603] |
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