ID: ALA144954
Chembl Id: CHEMBL144954
PubChem CID: 9978528
Max Phase: Preclinical
Molecular Formula: C6H15O14P3
Molecular Weight: 404.09
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=P(O)(O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OP(=O)(O)O)C[C@H]1OP(=O)(O)O
Standard InChI: InChI=1S/C6H15O14P3/c7-4-2(18-21(9,10)11)1-3(19-22(12,13)14)6(5(4)8)20-23(15,16)17/h2-8H,1H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)/t2-,3+,4-,5-,6-/m0/s1
Standard InChI Key: GFBCCYAUTYOZMC-GNFDWLABSA-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: 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: 0.70 | CX Basic pKa: ┄ | CX LogP: -3.46 | CX LogD: -14.03 |
| Aromatic Rings: ┄ | Heavy Atoms: 23 | QED Weighted: 0.21 | Np Likeness Score: 1.13 |
| 1. Ballereau S, Guédat P, Poirier SN, Guillemette G, Spiess B, Schlewer G.. (1999) Synthesis, acid-base behavior, and binding properties of 6-modified myo-inositol 1,4,5-tris(phosphate)s., 42 (23): [PMID:10579845] [10.1021/jm991084t] |
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