ID: ALA3577852
Chembl Id: CHEMBL3577852
PubChem CID: 122178084
Max Phase: Preclinical
Molecular Formula: C8H17NO9P2
Molecular Weight: 333.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)NCCCC(OC(C)=O)(P(=O)(O)O)P(=O)(O)O
Standard InChI: InChI=1S/C8H17NO9P2/c1-6(10)9-5-3-4-8(18-7(2)11,19(12,13)14)20(15,16)17/h3-5H2,1-2H3,(H,9,10)(H2,12,13,14)(H2,15,16,17)
Standard InChI Key: QPCRXFJSPWQNRL-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: 333.17 | Molecular Weight (Monoisotopic): 333.0379 | AlogP: -0.53 | #Rotatable Bonds: 7 |
| Polar Surface Area: 170.46 | Molecular Species: ACID | HBA: 5 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 0.68 | CX Basic pKa: ┄ | CX LogP: -2.52 | CX LogD: -7.46 |
| Aromatic Rings: ┄ | Heavy Atoms: 20 | QED Weighted: 0.23 | Np Likeness Score: 0.08 |
| 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] |
Source(1):
