ID: ALA3350840
Chembl Id: CHEMBL3350840
Cas Number: 645-84-1
PubChem CID: 135437
Max Phase: Preclinical
Molecular Formula: C5H14NO4P
Molecular Weight: 183.14
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[N+](C)(C)CCOP(=O)([O-])O
Standard InChI: InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)
Standard InChI Key: YHHSONZFOIEMCP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 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: 183.14 | Molecular Weight (Monoisotopic): 183.0660 | AlogP: -0.83 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.59 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.15 | CX Basic pKa: ┄ | CX LogP: -4.79 | CX LogD: -3.98 |
| Aromatic Rings: ┄ | Heavy Atoms: 11 | QED Weighted: 0.46 | Np Likeness Score: 0.94 |
| 1. Calas M, Cordina G, Bompart J, Ben Bari M, Jei T, Ancelin ML, Vial H.. (1997) Antimalarial activity of molecules interfering with Plasmodium falciparum phospholipid metabolism. Structure-activity relationship analysis., 40 (22): [PMID:9357523] [10.1021/jm9701886] |
| 2. (2006) Compounds inhibiting the binding of sap for treating osteoarthritis, |
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