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ID: ALA4215653
Max Phase: Preclinical
Molecular Formula: C20H26NO5P
Molecular Weight: 391.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)CNP(=O)(CC/C=C(\C)CO)Oc1ccc2ccccc2c1
Standard InChI: InChI=1S/C20H26NO5P/c1-3-25-20(23)14-21-27(24,12-6-7-16(2)15-22)26-19-11-10-17-8-4-5-9-18(17)13-19/h4-5,7-11,13,22H,3,6,12,14-15H2,1-2H3,(H,21,24)/b16-7+
Standard InChI Key: WBSLIKPRUCONCT-FRKPEAEDSA-N
Associated Targets(Human)
Butyrophilin subfamily 3 member A1 291 Activities
K562 73714 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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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: 391.40 | Molecular Weight (Monoisotopic): 391.1549 | AlogP: 3.89 | #Rotatable Bonds: 10 |
| Polar Surface Area: 84.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.72 | CX Basic pKa: | CX LogP: 2.24 | CX LogD: 2.24 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.36 | Np Likeness Score: 0.50 |
References
| 1. Lentini NA, Foust BJ, Hsiao CC, Wiemer AJ, Wiemer DF.. (2018) Phosphonamidate Prodrugs of a Butyrophilin Ligand Display Plasma Stability and Potent Vγ9 Vδ2 T Cell Stimulation., 61 (19): [PMID:30199251] [10.1021/acs.jmedchem.8b00655] |
Source
Source(1):