ID: ALA1232598
Chembl Id: CHEMBL1232598
Cas Number: 31675-02-2
PubChem CID: 160207
Max Phase: Preclinical
Molecular Formula: C6H9NO6
Molecular Weight: 191.14
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)[C@H]1NC(=O)[C@H](O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C6H9NO6/c8-2-1(6(12)13)7-5(11)4(10)3(2)9/h1-4,8-10H,(H,7,11)(H,12,13)/t1-,2+,3-,4+/m0/s1
Standard InChI Key: YEWOHTVJCCDCCS-NTAGLIMJSA-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: 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 |
| 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 |
|---|
| Molecular Weight: 191.14 | Molecular Weight (Monoisotopic): 191.0430 | AlogP: -3.35 | #Rotatable Bonds: 1 |
| Polar Surface Area: 127.09 | Molecular Species: ACID | HBA: 5 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.23 | CX Basic pKa: ┄ | CX LogP: -3.15 | CX LogD: -6.59 |
| Aromatic Rings: ┄ | Heavy Atoms: 13 | QED Weighted: 0.29 | Np Likeness Score: 1.06 |
| 1. Dashnyam P, Lin HY, Chen CY, Gao S, Yeh LF, Hsieh WC, Tu Z, Lin CH.. (2020) Substituent Position of Iminocyclitols Determines the Potency and Selectivity for Gut Microbial Xenobiotic-Reactivating Enzymes., 63 (9): [PMID:32105467] [10.1021/acs.jmedchem.9b01918] |
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