ID: ALA4589187
Chembl Id: CHEMBL4589187
PubChem CID: 10197830
Max Phase: Preclinical
Molecular Formula: C6H11NO4
Molecular Weight: 161.16
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(O)[C@H]1CNC[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C6H11NO4/c8-4-2-7-1-3(5(4)9)6(10)11/h3-5,7-9H,1-2H2,(H,10,11)/t3-,4+,5+/m0/s1
Standard InChI Key: SSMLJUWXZFXWSF-VPENINKCSA-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: Unknown | 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: 161.16 | Molecular Weight (Monoisotopic): 161.0688 | AlogP: -1.99 | #Rotatable Bonds: 1 |
| Polar Surface Area: 89.79 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.25 | CX Basic pKa: 9.10 | CX LogP: -4.43 | CX LogD: -4.44 |
| Aromatic Rings: ┄ | Heavy Atoms: 11 | QED Weighted: 0.36 | Np Likeness Score: 1.10 |
| 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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