ID: ALA1160797
Chembl Id: CHEMBL1160797
PubChem CID: 44333845
Max Phase: Preclinical
Molecular Formula: C6H15O13P3
Molecular Weight: 388.10
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=P(O)(O)OC1CCC(OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H]1O
Standard InChI: InChI=1S/C6H15O13P3/c7-5-3(17-20(8,9)10)1-2-4(18-21(11,12)13)6(5)19-22(14,15)16/h3-7H,1-2H2,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)/t3?,4?,5-,6+/m1/s1
Standard InChI Key: GCQVSVDNSSJLME-KTGMNZKDSA-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: 388.10 | Molecular Weight (Monoisotopic): 387.9726 | AlogP: -1.43 | #Rotatable Bonds: 6 |
| Polar Surface Area: 220.51 | Molecular Species: ACID | HBA: 7 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 0.75 | CX Basic pKa: ┄ | CX LogP: -2.31 | CX LogD: -12.72 |
| Aromatic Rings: ┄ | Heavy Atoms: 22 | QED Weighted: 0.26 | Np Likeness Score: 0.97 |
| 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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