ID: ALA4473747
Chembl Id: CHEMBL4473747
Cas Number: 147527-30-8
PubChem CID: 192376
Max Phase: Preclinical
Molecular Formula: C6H9O12P3
Molecular Weight: 366.05
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=P(O)(O)Oc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1
Standard InChI: InChI=1S/C6H9O12P3/c7-19(8,9)16-4-1-2-5(17-20(10,11)12)6(3-4)18-21(13,14)15/h1-3H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)
Standard InChI Key: XPWCRVGWWKLQCK-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| 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: 1.26 | CX Basic pKa: ┄ | CX LogP: -0.90 | CX LogD: -10.32 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.37 | Np Likeness Score: 0.63 |
| 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(1):
