| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5092487
Max Phase: Preclinical
Molecular Formula: C14H18O18P4
Molecular Weight: 598.18
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=P(O)(O)Oc1ccc(OCCOc2ccc(OP(=O)(O)O)c(OP(=O)(O)O)c2)cc1OP(=O)(O)O
Standard InChI: InChI=1S/C14H18O18P4/c15-33(16,17)29-11-3-1-9(7-13(11)31-35(21,22)23)27-5-6-28-10-2-4-12(30-34(18,19)20)14(8-10)32-36(24,25)26/h1-4,7-8H,5-6H2,(H2,15,16,17)(H2,18,19,20)(H2,21,22,23)(H2,24,25,26)
Standard InChI Key: RTQLGGKEKRUTOS-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: 598.18 | Molecular Weight (Monoisotopic): 597.9444 | AlogP: 1.03 | #Rotatable Bonds: 13 |
| Polar Surface Area: 285.50 | Molecular Species: ACID | HBA: 10 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 18 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.11 | CX Basic pKa: | CX LogP: -0.37 | CX LogD: -12.99 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.12 | Np Likeness Score: 0.15 |
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):