ID: ALA4164847
Chembl Id: CHEMBL4164847
PubChem CID: 45254642
Max Phase: Preclinical
Molecular Formula: C6H14N2O3
Molecular Weight: 162.19
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C6H14N2O3/c7-1-3-5(10)6(11)4(9)2-8-3/h3-6,8-11H,1-2,7H2/t3-,4+,5+,6-/m1/s1
Standard InChI Key: BZJDIVJXNTYEOB-DPYQTVNSSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 162.19 | Molecular Weight (Monoisotopic): 162.1004 | AlogP: -3.00 | #Rotatable Bonds: 1 |
| Polar Surface Area: 98.74 | Molecular Species: BASE | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.92 | CX Basic pKa: 8.83 | CX LogP: -2.99 | CX LogD: -4.45 |
| Aromatic Rings: 0 | Heavy Atoms: 11 | QED Weighted: 0.28 | Np Likeness Score: 1.89 |
| 1. Li HY, Lee JD, Chen CW, Sun YC, Cheng WC.. (2018) Synthesis of (3S,4S,5S)-trihydroxylpiperidine derivatives as enzyme stabilizers to improve therapeutic enzyme activity in Fabry patient cell lines., 144 [PMID:29289886] [10.1016/j.ejmech.2017.12.036] |
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