ID: ALA348433
Chembl Id: CHEMBL348433
PubChem CID: 10854300
Max Phase: Preclinical
Molecular Formula: C7H9Cl2NO6P2
Molecular Weight: 336.00
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=P(O)(O)C(Cl)c1cccc(C(Cl)P(=O)(O)O)n1
Standard InChI: InChI=1S/C7H9Cl2NO6P2/c8-6(17(11,12)13)4-2-1-3-5(10-4)7(9)18(14,15)16/h1-3,6-7H,(H2,11,12,13)(H2,14,15,16)
Standard InChI Key: XYQUNIGGUHMORL-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: 336.00 | Molecular Weight (Monoisotopic): 334.9282 | AlogP: 1.91 | #Rotatable Bonds: 4 |
| Polar Surface Area: 127.95 | Molecular Species: ACID | HBA: 3 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 0.80 | CX Basic pKa: 2.71 | CX LogP: -1.12 | CX LogD: -4.37 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.49 | Np Likeness Score: -0.20 |
| 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):
