ID: ALA149115
Chembl Id: CHEMBL149115
PubChem CID: 10780609
Max Phase: Preclinical
Molecular Formula: C8H11ClO6P2
Molecular Weight: 300.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=P(O)(O)Cc1cccc(C(Cl)P(=O)(O)O)c1
Standard InChI: InChI=1S/C8H11ClO6P2/c9-8(17(13,14)15)7-3-1-2-6(4-7)5-16(10,11)12/h1-4,8H,5H2,(H2,10,11,12)(H2,13,14,15)
Standard InChI Key: AAZRCONGYIMLLT-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: 300.57 | Molecular Weight (Monoisotopic): 299.9719 | AlogP: 1.78 | #Rotatable Bonds: 4 |
| 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: 1.24 | CX Basic pKa: ┄ | CX LogP: 0.13 | CX LogD: -4.64 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.50 | Np Likeness Score: 0.16 |
| 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):
