| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA347092
Max Phase: Preclinical
Molecular Formula: C6H9Na6O14P3
Molecular Weight: 404.09
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=P([O-])([O-])O[C@@H]1[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@H](O)C[C@H]1OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
Standard InChI: InChI=1S/C6H15O14P3.6Na/c7-2-1-3(18-21(9,10)11)6(20-23(15,16)17)4(8)5(2)19-22(12,13)14;;;;;;/h2-8H,1H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17);;;;;;/q;6*+1/p-6/t2-,3-,4+,5-,6+;;;;;;/m1....../s1
Standard InChI Key: PDJVAQOVLYGJRS-ZHZDNETDSA-H
Associated Targets(non-human)
Itpr3 Inositol 1,4,5-trisphosphate receptor type 3 (14 Activities)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 404.09 | Molecular Weight (Monoisotopic): 403.9675 | AlogP: -2.45 | #Rotatable Bonds: 6 |
| Polar Surface Area: 240.74 | Molecular Species: ACID | HBA: 8 | HBD: 8 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 0.66 | CX Basic pKa: | CX LogP: -3.46 | CX LogD: -14.16 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.21 | Np Likeness Score: 1.16 |
References
| 1. Poirot E, Bourdon H, Chretien F, Chapleur Y, Berthon B, Hilly M, Mauger J, Guillon G. (1995) Influence of the absolute configuration at C-4 in the binding of d-myoinositol 1,4,5 trisphosphate analogues to IP3 receptor, 5 (6): [10.1016/0960-894X(95)00075-5] |
Source
Source(1):