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(E)-4-hydroxy-3-methyl-but-2-enyl diphosphate
ID: ALA4165237
Chembl Id: CHEMBL4165237
PubChem CID: 9901846
Max Phase: Preclinical
Molecular Formula: C6H11Na3O7P2
Molecular Weight: 260.12
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: C/C(=C\CCP(=O)([O-])OP(=O)([O-])[O-])CO.[Na+].[Na+].[Na+]
Standard InChI: InChI=1S/C6H14O7P2.3Na/c1-6(5-7)3-2-4-14(8,9)13-15(10,11)12;;;/h3,7H,2,4-5H2,1H3,(H,8,9)(H2,10,11,12);;;/q;3*+1/p-3/b6-3+;;;
Standard InChI Key: PHPOKDQSFOLAPS-LESCHLGKSA-K
Associated Targets(Human)
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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Calculated Properties
Molecular Weight: 260.12 | Molecular Weight (Monoisotopic): 260.0215 | AlogP: 0.61 | #Rotatable Bonds: 6 |
Polar Surface Area: 124.29 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
#RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 1.90 | CX Basic pKa: ┄ | CX LogP: -1.06 | CX LogD: -5.88 |
Aromatic Rings: ┄ | Heavy Atoms: 15 | QED Weighted: 0.41 | Np Likeness Score: 1.89 |
References
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] |
2. 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] |