ID: ALA4451253
Chembl Id: CHEMBL4451253
PubChem CID: 146160381
Max Phase: Preclinical
Molecular Formula: C9H17NO4
Molecular Weight: 203.24
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCC[C@@H]1NC[C@@H](O)[C@H](O)[C@H]1C(=O)O
Standard InChI: InChI=1S/C9H17NO4/c1-2-3-5-7(9(13)14)8(12)6(11)4-10-5/h5-8,10-12H,2-4H2,1H3,(H,13,14)/t5-,6+,7-,8-/m0/s1
Standard InChI Key: FBBVTGIVZAYALR-YWIQKCBGSA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 203.24 | Molecular Weight (Monoisotopic): 203.1158 | AlogP: -0.82 | #Rotatable Bonds: 3 |
| 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: 3.54 | CX Basic pKa: 9.39 | CX LogP: -3.05 | CX LogD: -3.05 |
| Aromatic Rings: ┄ | Heavy Atoms: 14 | QED Weighted: 0.48 | Np Likeness Score: 1.66 |
| 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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