ID: ALA1160802
Chembl Id: CHEMBL1160802
PubChem CID: 44333922
Max Phase: Preclinical
Molecular Formula: C9H21O12P3
Molecular Weight: 414.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=P(O)(O)OCC1CCC(COP(=O)(O)O)[C@H](COP(=O)(O)O)C1
Standard InChI: InChI=1S/C9H21O12P3/c10-22(11,12)19-4-7-1-2-8(5-20-23(13,14)15)9(3-7)6-21-24(16,17)18/h7-9H,1-6H2,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t7?,8?,9-/m0/s1
Standard InChI Key: MERVRBSSRJNNIC-HACHORDNSA-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: 414.18 | Molecular Weight (Monoisotopic): 414.0246 | AlogP: 0.35 | #Rotatable Bonds: 9 |
| Polar Surface Area: 200.28 | Molecular Species: ACID | HBA: 6 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.34 | CX Basic pKa: ┄ | CX LogP: -0.92 | CX LogD: -10.01 |
| Aromatic Rings: ┄ | Heavy Atoms: 24 | QED Weighted: 0.28 | Np Likeness Score: 0.81 |
| 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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