| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4538474
Max Phase: Preclinical
Molecular Formula: C6H10O16P4
Molecular Weight: 462.03
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=P(O)(O)Oc1cc(OP(=O)(O)O)c(OP(=O)(O)O)cc1OP(=O)(O)O
Standard InChI: InChI=1S/C6H10O16P4/c7-23(8,9)19-3-1-4(20-24(10,11)12)6(22-26(16,17)18)2-5(3)21-25(13,14)15/h1-2H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)
Standard InChI Key: OFSQKFMVBPORNX-UHFFFAOYSA-N
Associated Targets(Human)
Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 180 Activities
Inositol 1,4,5-trisphosphate 5-phosphatase 11 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Type I inositol-1,4,5-trisphosphate 5-phosphatase 17 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 21 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 462.03 | Molecular Weight (Monoisotopic): 461.8919 | AlogP: -0.43 | #Rotatable Bonds: 8 |
| Polar Surface Area: 267.04 | Molecular Species: ACID | HBA: 8 | HBD: 8 |
| #RO5 Violations: 1 | HBA (Lipinski): 16 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.11 | CX Basic pKa: | CX LogP: -1.86 | CX LogD: -14.48 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.23 | Np Likeness Score: 0.49 |
References
| 1. White G, Prior C, Mills SJ, Baker K, Whitfield H, Riley AM, Oganesyan VS, Potter BVL, Brearley CA.. (2020) Regioisomeric Family of Novel Fluorescent Substrates for SHIP2., 11 (3): [PMID:32184962] [10.1021/acsmedchemlett.9b00368] |
| 2. 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):