ID: ALA2092837
Chembl Id: CHEMBL2092837
PubChem CID: 70693398
Max Phase: Preclinical
Molecular Formula: C9H18O9S3
Molecular Weight: 366.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=S(=O)(O)CC1CC[C@@H](CS(=O)(=O)O)C[C@H]1CS(=O)(=O)O
Standard InChI: InChI=1S/C9H18O9S3/c10-19(11,12)4-7-1-2-8(5-20(13,14)15)9(3-7)6-21(16,17)18/h7-9H,1-6H2,(H,10,11,12)(H,13,14,15)(H,16,17,18)/t7-,8?,9+/m1/s1
Standard InChI Key: ZFKUCQBXDACBMI-NBXIYJJMSA-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: 366.44 | Molecular Weight (Monoisotopic): 366.0113 | AlogP: -0.32 | #Rotatable Bonds: 6 |
| Polar Surface Area: 163.11 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: -1.89 | CX Basic pKa: ┄ | CX LogP: -1.42 | CX LogD: -8.55 |
| Aromatic Rings: ┄ | Heavy Atoms: 21 | QED Weighted: 0.53 | Np Likeness Score: 0.57 |
| 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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