ID: ALA257807
Chembl Id: CHEMBL257807
PubChem CID: 44447889
Max Phase: Preclinical
Molecular Formula: C6H9NO3
Molecular Weight: 143.14
Molecule Type: Small molecule
Associated Items:
Synonyms: (2R,3S)-3-Hydroxybaikiain | (2R,3S)-3-Hydroxybaikiain|CHEMBL257807
Canonical SMILES: O=C(O)[C@@H]1NCC=C[C@@H]1O
Standard InChI: InChI=1S/C6H9NO3/c8-4-2-1-3-7-5(4)6(9)10/h1-2,4-5,7-8H,3H2,(H,9,10)/t4-,5+/m0/s1
Standard InChI Key: SBTHNGLUOHGTIG-CRCLSJGQSA-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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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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: 143.14 | Molecular Weight (Monoisotopic): 143.0582 | AlogP: -1.04 | #Rotatable Bonds: 1 |
| Polar Surface Area: 69.56 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.66 | CX Basic pKa: 9.30 | CX LogP: -3.25 | CX LogD: -3.25 |
| Aromatic Rings: ┄ | Heavy Atoms: 10 | QED Weighted: 0.41 | Np Likeness Score: 1.87 |
| 1. Ohara C, Takahashi R, Miyagawa T, Yoshimura Y, Kato A, Adachi I, Takahata H.. (2008) Synthesis of all stereoisomers of 3-hydroxypipecolic acid and 3-hydroxy-4,5-dehydropipecolic acid and their evaluation as glycosidase inhibitors., 18 (6): [PMID:18296050] [10.1016/j.bmcl.2008.02.028] |
| 2. Yoshimura Y, Ohara C, Imahori T, Saito Y, Kato A, Miyauchi S, Adachi I, Takahata H.. (2008) Synthesis of both enantiomers of hydroxypipecolic acid derivatives equivalent to 5-azapyranuronic acids and evaluation of their inhibitory activities against glycosidases., 16 (17): [PMID:18703340] [10.1016/j.bmc.2008.06.016] |
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