ID: ALA3289677
Chembl Id: CHEMBL3289677
PubChem CID: 86298573
Max Phase: Preclinical
Molecular Formula: C6H10N2O3
Molecular Weight: 158.16
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#C[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C6H10N2O3/c7-1-3-5(10)6(11)4(9)2-8-3/h3-6,8-11H,2H2/t3-,4-,5+,6+/m1/s1
Standard InChI Key: KOTKTRIZKDUYEA-ZXXMMSQZSA-N
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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 |
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| Molecular Weight: 158.16 | Molecular Weight (Monoisotopic): 158.0691 | AlogP: -2.44 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 96.51 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.66 | CX Basic pKa: 4.10 | CX LogP: -2.51 | CX LogD: -2.51 |
| Aromatic Rings: ┄ | Heavy Atoms: 11 | QED Weighted: 0.31 | Np Likeness Score: 1.08 |
| 1. Zoidl M, Müller B, Torvisco A, Tysoe C, Benazza M, Siriwardena A, Withers SG, Wrodnigg TM.. (2014) Concise synthesis of C-1-cyano-iminosugars via a new Staudinger/aza Wittig/Strecker multicomponent reaction strategy., 24 (12): [PMID:24803362] [10.1016/j.bmcl.2014.03.069] |
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