ID: ALA4441158
Chembl Id: CHEMBL4441158
PubChem CID: 146160382
Max Phase: Preclinical
Molecular Formula: C9H17NO4
Molecular Weight: 203.24
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCN1C[C@@H](O)[C@H](O)[C@@H](C(=O)O)C1
Standard InChI: InChI=1S/C9H17NO4/c1-2-3-10-4-6(9(13)14)8(12)7(11)5-10/h6-8,11-12H,2-5H2,1H3,(H,13,14)/t6-,7+,8+/m0/s1
Standard InChI Key: RNWXBQBXRPVHBZ-XLPZGREQSA-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: -0.87 | #Rotatable Bonds: 3 |
| Polar Surface Area: 81.00 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.48 | CX Basic pKa: 9.11 | CX LogP: -3.43 | CX LogD: -3.43 |
| Aromatic Rings: ┄ | Heavy Atoms: 14 | QED Weighted: 0.56 | Np Likeness Score: 0.09 |
| 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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