| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4561065
Max Phase: Preclinical
Molecular Formula: C6H9O13P3
Molecular Weight: 382.05
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=P(O)(O)Oc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1O
Standard InChI: InChI=1S/C6H9O13P3/c7-5-3(17-20(8,9)10)1-2-4(18-21(11,12)13)6(5)19-22(14,15)16/h1-2,7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)
Standard InChI Key: DNRVRTXMAGBWEP-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: 382.05 | Molecular Weight (Monoisotopic): 381.9256 | AlogP: -0.19 | #Rotatable Bonds: 6 |
| Polar Surface Area: 220.51 | Molecular Species: ACID | HBA: 7 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.31 | CX Basic pKa: | CX LogP: -0.55 | CX LogD: -9.83 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.32 | Np Likeness Score: 0.92 |
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):