ID: ALA149943
Chembl Id: CHEMBL149943
PubChem CID: 10803169
Max Phase: Preclinical
Molecular Formula: C7H9ClO6P2
Molecular Weight: 286.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=P(O)(O)c1cccc(C(Cl)P(=O)(O)O)c1
Standard InChI: InChI=1S/C7H9ClO6P2/c8-7(16(12,13)14)5-2-1-3-6(4-5)15(9,10)11/h1-4,7H,(H2,9,10,11)(H2,12,13,14)
Standard InChI Key: OHIJOFJUQRIKKP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 286.54 | Molecular Weight (Monoisotopic): 285.9563 | AlogP: 0.90 | #Rotatable Bonds: 3 |
| Polar Surface Area: 115.06 | Molecular Species: ACID | HBA: 2 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.16 | CX Basic pKa: ┄ | CX LogP: -0.21 | CX LogD: -5.50 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.48 | Np Likeness Score: -0.06 |
| 1. Caplan NA, Pogson CI, Hayes DJ, Blackburn GM.. (1998) Novel bisphosphonate inhibitors of phosphoglycerate kinase., 8 (5): [PMID:9871609] [10.1016/s0960-894x(98)00059-6] |
Source(1):
