ID: ALA3751947
Chembl Id: CHEMBL3751947
Cas Number: 105990-42-9
PubChem CID: 9898834
Max Phase: Preclinical
Molecular Formula: C5H11NO3
Molecular Weight: 133.15
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OC[C@@H]1NC[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2/t3-,4+,5+/m0/s1
Standard InChI Key: OQEBIHBLFRADNM-VPENINKCSA-N
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| Natural Product: Yes | 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: 133.15 | Molecular Weight (Monoisotopic): 133.0739 | AlogP: -2.33 | #Rotatable Bonds: 1 |
| Polar Surface Area: 72.72 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.32 | CX Basic pKa: 9.36 | CX LogP: -2.26 | CX LogD: -4.20 |
| Aromatic Rings: 0 | Heavy Atoms: 9 | QED Weighted: 0.32 | Np Likeness Score: 2.76 |
| 1. Corkran HM, Dangerfield EM, Haslett GW, Stocker BL, Timmer MS.. (2016) Synthesis and anti-tuberculosis activity of glycitylamines., 24 (4): [PMID:26810833] [10.1016/j.bmc.2015.12.036] |
| 2. Wang JZ, Shimadate Y, Kise M, Kato A, Jia YM, Li YX, Fleet GWJ, Yu CY.. (2022) trans, trans-2-C-Aryl-3,4-dihydroxypyrrolidines as potent and selective β-glucosidase inhibitors: Pharmacological chaperones for Gaucher disease., 238 [PMID:35675756] [10.1016/j.ejmech.2022.114499] |
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