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ID: ALA4449920
Max Phase: Preclinical
Molecular Formula: C5H9Na3O8P2
Molecular Weight: 262.09
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C/C(=C\COP(=O)([O-])OP(=O)([O-])[O-])CO.[Na+].[Na+].[Na+]
Standard InChI: InChI=1S/C5H12O8P2.3Na/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9;;;/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9);;;/q;3*+1/p-3/b5-2+;;;
Standard InChI Key: JHBJAJWTPWXGJI-JZWSQSCTSA-K
Associated Targets(Human)
Butyrophilin subfamily 3 member A1 291 Activities
PBMC 10003 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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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: 262.09 | Molecular Weight (Monoisotopic): 262.0007 | AlogP: 0.15 | #Rotatable Bonds: 6 |
| Polar Surface Area: 133.52 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.77 | CX Basic pKa: | CX LogP: -0.98 | CX LogD: -6.02 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.39 | Np Likeness Score: 2.17 |
References
| 1. Lentini NA, Hsiao CC, Crull GB, Wiemer AJ, Wiemer DF.. (2019) Synthesis and Bioactivity of the Alanyl Phosphonamidate Stereoisomers Derived from a Butyrophilin Ligand., 10 (9): [PMID:31531198] [10.1021/acsmedchemlett.9b00153] |
Source
Source(1):