ID: ALA1160798
Chembl Id: CHEMBL1160798
PubChem CID: 10247916
Max Phase: Preclinical
Molecular Formula: C9H15O9P3
Molecular Weight: 360.13
Molecule Type: Small molecule
Associated Items:
Synonyms: Benzene-1,2,4-Tris (Methylenephosphonate) | Benzene-1,2,4-tris (methylenephosphonate)|SCHEMBL8824572|CHEMBL1160798
Canonical SMILES: O=P(O)(O)Cc1ccc(CP(=O)(O)O)c(CP(=O)(O)O)c1
Standard InChI: InChI=1S/C9H15O9P3/c10-19(11,12)4-7-1-2-8(5-20(13,14)15)9(3-7)6-21(16,17)18/h1-3H,4-6H2,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)
Standard InChI Key: JGIMBYIIJYOTAX-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: 360.13 | Molecular Weight (Monoisotopic): 359.9929 | AlogP: 0.72 | #Rotatable Bonds: 6 |
| Polar Surface Area: 172.59 | Molecular Species: ACID | HBA: 3 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.26 | CX Basic pKa: ┄ | CX LogP: -2.30 | CX LogD: -9.40 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.40 | Np Likeness Score: 0.18 |
| 1. Kozikowski AP, Ognyanov VI, Chen C, Fauq AH, Safrany ST, Wilcox RA, Nahorski SR.. (1993) Deoxygenated inositol 1,4,5-trisphosphate analogues and their interaction with metabolic enzymes. (1R,2R,4R)-cyclohexane-1,2,4-tris(methylenesulfonate): a potent selective 5-phosphatase inhibitor., 36 (20): [PMID:8411022] [10.1021/jm00072a027] |
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