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2-Hydroxymethyl-pyrrolidine-3,4-diol
ID: ALA2114189
Chembl Id: CHEMBL2114189
PubChem CID: 55287220
Max Phase: Preclinical
Molecular Formula: C6H13NO2
Molecular Weight: 131.18
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CC[C@H]1NC[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C6H13NO2/c1-2-4-6(9)5(8)3-7-4/h4-9H,2-3H2,1H3/t4-,5-,6-/m1/s1
Standard InChI Key: DPKVFORGPDPGQG-HSUXUTPPSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 131.18 | Molecular Weight (Monoisotopic): 131.0946 | AlogP: -0.91 | #Rotatable Bonds: 1 |
| Polar Surface Area: 52.49 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.38 | CX Basic pKa: 10.09 | CX LogP: -0.69 | CX LogD: -3.28 |
| Aromatic Rings: ┄ | Heavy Atoms: 9 | QED Weighted: 0.43 | Np Likeness Score: 2.23 |
References
| 1. Asano N, Oseki K, Kizu H, Matsui K.. (1994) Nitrogen-in-the-ring pyranoses and furanoses: structural basis of inhibition of mammalian glycosidases., 37 (22): [PMID:7966130] [10.1021/jm00048a006] |
