ID: ALA92550
Chembl Id: CHEMBL92550
PubChem CID: 13077930
Max Phase: Preclinical
Molecular Formula: C7H4ClNa2O5P
Molecular Weight: 236.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Oc1ccc(Cl)cc1)P(=O)([O-])[O-].[Na+].[Na+]
Standard InChI: InChI=1S/C7H6ClO5P.2Na/c8-5-1-3-6(4-2-5)13-7(9)14(10,11)12;;/h1-4H,(H2,10,11,12);;/q;2*+1/p-2
Standard InChI Key: YWDDBHLRTSLMHT-UHFFFAOYSA-L
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 236.55 | Molecular Weight (Monoisotopic): 235.9641 | AlogP: 2.02 | #Rotatable Bonds: 2 |
| Polar Surface Area: 83.83 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 0.24 | CX Basic pKa: ┄ | CX LogP: 1.47 | CX LogD: -2.67 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.77 | Np Likeness Score: -0.40 |
| 1. Norén JO, Helgstrand E, Johansson NG, Misiorny A, Stening G.. (1983) Synthesis of esters of phosphonoformic acid and their antiherpes activity., 26 (2): [PMID:6298425] [10.1021/jm00356a028] |
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