ID: ALA4589322
Chembl Id: CHEMBL4589322
PubChem CID: 46926211
Max Phase: Preclinical
Molecular Formula: C6H8O7
Molecular Weight: 192.12
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(O)[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C6H8O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,7-9H,(H,10,11)/t1-,2-,3+,4-/m0/s1
Standard InChI Key: YLKFQNUGXOLRNI-QDQPNEQZSA-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: 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 192.12 | Molecular Weight (Monoisotopic): 192.0270 | AlogP: -2.92 | #Rotatable Bonds: 1 |
| Polar Surface Area: 124.29 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.05 | CX Basic pKa: ┄ | CX LogP: -2.42 | CX LogD: -5.89 |
| Aromatic Rings: ┄ | Heavy Atoms: 13 | QED Weighted: 0.33 | Np Likeness Score: 2.02 |
| 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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