| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4453163
Max Phase: Preclinical
Molecular Formula: C6H9O12P3
Molecular Weight: 366.05
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=P(O)(O)Oc1cc(OP(=O)(O)O)cc(OP(=O)(O)O)c1
Standard InChI: InChI=1S/C6H9O12P3/c7-19(8,9)16-4-1-5(17-20(10,11)12)3-6(2-4)18-21(13,14)15/h1-3H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)
Standard InChI Key: BQAZVYAIYNIITQ-UHFFFAOYSA-N
Associated Targets(Human)
Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 180 Activities
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 |
|---|
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: 366.05 | Molecular Weight (Monoisotopic): 365.9307 | AlogP: 0.10 | #Rotatable Bonds: 6 |
| Polar Surface Area: 200.28 | Molecular Species: ACID | HBA: 6 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.29 | CX Basic pKa: | CX LogP: -0.90 | CX LogD: -10.26 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.37 | Np Likeness Score: 0.40 |
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] |
Source
Source(1):