| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5081948
Max Phase: Preclinical
Molecular Formula: C12H12F2O16P4
Molecular Weight: 574.10
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=P(O)(O)Oc1cc(F)c(-c2cc(OP(=O)(O)O)c(OP(=O)(O)O)cc2F)cc1OP(=O)(O)O
Standard InChI: InChI=1S/C12H12F2O16P4/c13-7-3-11(29-33(21,22)23)9(27-31(15,16)17)1-5(7)6-2-10(28-32(18,19)20)12(4-8(6)14)30-34(24,25)26/h1-4H,(H2,15,16,17)(H2,18,19,20)(H2,21,22,23)(H2,24,25,26)
Standard InChI Key: VYMXQMGWIPASSN-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: 574.10 | Molecular Weight (Monoisotopic): 573.9044 | AlogP: 1.52 | #Rotatable Bonds: 9 |
| Polar Surface Area: 267.04 | Molecular Species: ACID | HBA: 8 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.11 | CX Basic pKa: | CX LogP: 0.08 | CX LogD: -12.55 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.20 | Np Likeness Score: 0.16 |
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):