ID: ALA4160740
Chembl Id: CHEMBL4160740
PubChem CID: 145956693
Max Phase: Preclinical
Molecular Formula: C22H29O5P
Molecular Weight: 404.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C/C(=C\CCP(=O)(COC(=O)C(C)(C)C)Oc1cccc2ccccc12)CO
Standard InChI: InChI=1S/C22H29O5P/c1-17(15-23)9-8-14-28(25,16-26-21(24)22(2,3)4)27-20-13-7-11-18-10-5-6-12-19(18)20/h5-7,9-13,23H,8,14-16H2,1-4H3/b17-9+
Standard InChI Key: IIEQXCDFVNSLNO-RQZCQDPDSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 404.44 | Molecular Weight (Monoisotopic): 404.1753 | AlogP: 5.37 | #Rotatable Bonds: 8 |
| Polar Surface Area: 72.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.16 | CX LogD: 4.16 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.36 | Np Likeness Score: 0.56 |
| 1. Foust BJ, Poe MM, Lentini NA, Hsiao CC, Wiemer AJ, Wiemer DF.. (2017) Mixed Aryl Phosphonate Prodrugs of a Butyrophilin Ligand., 8 (9): [PMID:28947936] [10.1021/acsmedchemlett.7b00245] |
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