| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5092991
Max Phase: Preclinical
Molecular Formula: C12H15O20P5
Molecular Weight: 634.10
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=P(O)(O)Oc1cc(OP(=O)(O)O)cc(-c2c(OP(=O)(O)O)cc(OP(=O)(O)O)cc2OP(=O)(O)O)c1
Standard InChI: InChI=1S/C12H15O20P5/c13-33(14,15)28-7-1-6(2-8(3-7)29-34(16,17)18)12-10(31-36(22,23)24)4-9(30-35(19,20)21)5-11(12)32-37(25,26)27/h1-5H,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)
Standard InChI Key: ZCSNVIKBMFGCLE-UHFFFAOYSA-N
Associated Targets(Human)
Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 180 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 634.10 | Molecular Weight (Monoisotopic): 633.8845 | AlogP: 0.71 | #Rotatable Bonds: 11 |
| Polar Surface Area: 333.80 | Molecular Species: ACID | HBA: 10 | HBD: 10 |
| #RO5 Violations: 2 | HBA (Lipinski): 20 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.17 | CX Basic pKa: | CX LogP: -1.17 | CX LogD: -13.66 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.15 | Np Likeness Score: 0.31 |
References
| 1. Whitfield H, Hemmings AM, Mills SJ, Baker K, White G, Rushworth S, Riley AM, Potter BVL, Brearley CA.. (2021) Allosteric Site on SHIP2 Identified Through Fluorescent Ligand Screening and Crystallography: A Potential New Target for Intervention., 64 (7.0): [PMID:33724834] [10.1021/acs.jmedchem.0c01944] |
Source
Source(1):