ID: ALA187262
Chembl Id: CHEMBL187262
Cas Number: 1219393-58-4
PubChem CID: 5150939
Max Phase: Preclinical
Molecular Formula: C10H21NO4
Molecular Weight: 219.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCN1CC(O)C(O)C(O)C1CO
Standard InChI: InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3
Standard InChI Key: UQRORFVVSGFNRO-UHFFFAOYSA-N
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| Natural Product: Yes | 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: 219.28 | Molecular Weight (Monoisotopic): 219.1471 | AlogP: -1.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 84.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.90 | CX Basic pKa: 8.49 | CX LogP: -1.18 | CX LogD: -2.30 |
| Aromatic Rings: ┄ | Heavy Atoms: 15 | QED Weighted: 0.46 | Np Likeness Score: 1.24 |
| 1. PubChem BioAssay data set, |
| 2. De Fenza M, D'Alonzo D, Esposito A, Munari S, Loberto N, Santangelo A, Lampronti I, Tamanini A, Rossi A, Ranucci S, De Fino I, Bragonzi A, Aureli M, Bassi R, Tironi M, Lippi G, Gambari R, Cabrini G, Palumbo G, Dechecchi MC, Guaragna A.. (2019) Exploring the effect of chirality on the therapeutic potential of N-alkyl-deoxyiminosugars: anti-inflammatory response to Pseudomonas aeruginosa infections for application in CF lung disease., 175 [PMID:31075609] [10.1016/j.ejmech.2019.04.061] |
| 3. Bernhard Ellinger, Justus Dick, Vanessa Lage-Rupprecht, Bruce Schultz, Andrea Zaliani, Marcin Namysl, Stephan Gebel, Ole Pless, Jeanette Reinshagen, Christian Ebeling, Alexander Esser, Marc Jacobs, Carsten Claussen, and Martin Hofmann-Apitius. (2021) HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators, [10.6019/CHEMBL4808148] |
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