ID: ALA278700
Chembl Id: CHEMBL278700
PubChem CID: 10339226
Max Phase: Preclinical
Molecular Formula: C6H15O12P3
Molecular Weight: 372.10
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=P(O)(O)O[C@@H]1CC[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C1
Standard InChI: InChI=1S/C6H15O12P3/c7-19(8,9)16-4-1-2-5(17-20(10,11)12)6(3-4)18-21(13,14)15/h4-6H,1-3H2,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)/t4-,5-,6-/m1/s1
Standard InChI Key: RBNXFLOHCIXXBR-HSUXUTPPSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 372.10 | Molecular Weight (Monoisotopic): 371.9776 | AlogP: -0.40 | #Rotatable Bonds: 6 |
| Polar Surface Area: 200.28 | Molecular Species: ACID | HBA: 6 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 0.92 | CX Basic pKa: ┄ | CX LogP: -1.62 | CX LogD: -11.59 |
| Aromatic Rings: ┄ | Heavy Atoms: 21 | QED Weighted: 0.33 | Np Likeness Score: 0.80 |
| 1. Guedat P, Poitras M, Spiess B, Guillemette G, Schlewer G. (1996) Rapid synthesis and properties of ()-6-Deoxy-6-fluoro-myo-inositol-1,4,5-tris(phosphate) an analogue of myo-inositol-1,4,5-tris(phosphate), 6 (10): [10.1016/0960-894X(96)00193-X] |
| 2. 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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