ID: ALA3351092
Chembl Id: CHEMBL3351092
Cas Number: 121010-58-0
PubChem CID: 14033625
Max Phase: Preclinical
Molecular Formula: C6H16O18P4
Molecular Weight: 500.07
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H]1OP(=O)(O)O
Standard InChI: InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3-,4+,5-,6-/m1/s1
Standard InChI Key: MRVYFOANPDTYBY-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: 500.07 | Molecular Weight (Monoisotopic): 499.9287 | AlogP: -3.37 | #Rotatable Bonds: 8 |
| Polar Surface Area: 307.50 | Molecular Species: ACID | HBA: 10 | HBD: 10 |
| #RO5 Violations: 2 | HBA (Lipinski): 18 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.24 | CX Basic pKa: ┄ | CX LogP: -4.28 | CX LogD: -19.44 |
| Aromatic Rings: ┄ | Heavy Atoms: 28 | QED Weighted: 0.15 | Np Likeness Score: 0.72 |
| 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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