| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1160362
Max Phase: Preclinical
Molecular Formula: C7H17O15P3
Molecular Weight: 434.12
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=P(O)(O)OC1C(O)C(CO)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O
Standard InChI: InChI=1S/C7H17O15P3/c8-1-2-3(9)6(21-24(14,15)16)4(10)7(22-25(17,18)19)5(2)20-23(11,12)13/h2-10H,1H2,(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)
Standard InChI Key: QCSGZYRCELECJV-UHFFFAOYSA-N
Associated Targets(non-human)
Plcl1 Inositol 1,4,5-trisphosphate binding protein (3 Activities)
Oryctolagus cuniculus (11301 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 434.12 | Molecular Weight (Monoisotopic): 433.9780 | AlogP: -3.24 | #Rotatable Bonds: 7 |
| 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: 0.64 | CX Basic pKa: | CX LogP: -4.16 | CX LogD: -14.91 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.18 | Np Likeness Score: 1.16 |
References
| 1. Riley AM, Murphy CT, Lindley CJ, Westwick J, Potter BV. (1996) 6-Deoxy-6-hydroxymethyl scyllo-inositol 1,2,4-trisphosphate: A potent agonist at the inositol 1,4,5-trisphosphate receptor, 6 (18): [10.1016/0960-894X(96)00399-X] |
Source
Source(1):