ID: ALA453078
Chembl Id: CHEMBL453078
Cas Number: 129797-28-0
PubChem CID: 11008471
Max Phase: Preclinical
Molecular Formula: C6H11NO5
Molecular Weight: 177.16
Molecule Type: Small molecule
Associated Items:
Synonyms: (2S,3S,4R,5S)-3,4,5-Trihydroxypipecolicacid | RZF4F8M7AZ|129797-28-0|CHEMBL453078|SCHEMBL24518229|(2S,3S,4R,5S)-3,4,5-trihydroxypipecolicacid|(2S,3S,4R,5S)-3,4,5-Trihydroxy-2-piperidinecarboxylic acid|2-Piperidinecarboxylic acid, 3,4,5-trihydroxy-, (2S,3S,4R,5S)-|2-Piperidinecarboxylic acid, 3,4,5-trihydroxy-, [2S-(2alpha,3alpha,4alpha,5beta)]-
Canonical SMILES: O=C(O)[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C6H11NO5/c8-2-1-7-3(6(11)12)5(10)4(2)9/h2-5,7-10H,1H2,(H,11,12)/t2-,3-,4+,5-/m0/s1
Standard InChI Key: ZHFMVVUVCALAMY-KLVWXMOXSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 177.16 | Molecular Weight (Monoisotopic): 177.0637 | AlogP: -2.87 | #Rotatable Bonds: 1 |
| Polar Surface Area: 110.02 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.36 | CX Basic pKa: 8.63 | CX LogP: -5.04 | CX LogD: -5.06 |
| Aromatic Rings: ┄ | Heavy Atoms: 12 | QED Weighted: 0.29 | Np Likeness Score: 1.55 |
| 1. 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] |
| 2. Awolade P, Cele N, Kerru N, Gummidi L, Oluwakemi E, Singh P.. (2020) Therapeutic significance of β-glucuronidase activity and its inhibitors: A review., 187 [PMID:31835168] [10.1016/j.ejmech.2019.111921] |
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