ID: ALA3349689
Chembl Id: CHEMBL3349689
Cas Number: 112791-62-5
PubChem CID: 9845026
Max Phase: Preclinical
Molecular Formula: C6H15O15P3
Molecular Weight: 420.09
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1OP(=O)(O)O
Standard InChI: InChI=1S/C6H15O15P3/c7-1-2(8)4(19-22(10,11)12)6(21-24(16,17)18)5(3(1)9)20-23(13,14)15/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3-,4+,5-,6-/m1/s1
Standard InChI Key: GKDKOMAJZATYAY-XCMZKKERSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 420.09 | Molecular Weight (Monoisotopic): 419.9624 | AlogP: -3.48 | #Rotatable Bonds: 6 |
| Polar Surface Area: 260.97 | Molecular Species: ACID | HBA: 9 | HBD: 9 |
| #RO5 Violations: 1 | HBA (Lipinski): 15 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 0.40 | CX Basic pKa: ┄ | CX LogP: -4.15 | CX LogD: -15.46 |
| Aromatic Rings: ┄ | Heavy Atoms: 24 | QED Weighted: 0.19 | Np Likeness Score: 0.96 |
| 1. Kwon YU, Im J, Choi G, Kim YS, Choi KY, Chung SK.. (2003) Synthesis of three enantiomeric pairs of scyllo-inositol phosphate and molecular interactions between all possible regioisomers of scyllo-inositol phosphate and inositol 1,4,5-trisphosphate 3-kinase., 13 (18): [PMID:12941316] [10.1016/s0960-894x(03)00629-2] |
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