ID: ALA1682493
Chembl Id: CHEMBL1682493
PubChem CID: 45102053
Max Phase: Preclinical
Molecular Formula: C8H15NO4
Molecular Weight: 189.21
Molecule Type: Small molecule
Associated Items:
Synonyms: Noeurostegine | Noeurostegine|CHEMBL1682493|BDBM50337386
Canonical SMILES: OC[C@@H]1[C@@H](O)[C@H](O)[C@]2(O)CC[C@H]1N2
Standard InChI: InChI=1S/C8H15NO4/c10-3-4-5-1-2-8(13,9-5)7(12)6(4)11/h4-7,9-13H,1-3H2/t4-,5+,6+,7-,8+/m0/s1
Standard InChI Key: NLSPHUUFXPUPJJ-FMGWEMOISA-N
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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: 189.21 | Molecular Weight (Monoisotopic): 189.1001 | AlogP: -2.23 | #Rotatable Bonds: 1 |
| Polar Surface Area: 92.95 | Molecular Species: BASE | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.22 | CX Basic pKa: 8.83 | CX LogP: -2.15 | CX LogD: -3.60 |
| Aromatic Rings: 0 | Heavy Atoms: 13 | QED Weighted: 0.32 | Np Likeness Score: 2.73 |
| 1. Rasmussen TS, Allman S, Twigg G, Butters TD, Jensen HH.. (2011) Synthesis of N-alkylated noeurostegines and evaluation of their potential as treatment for Gaucher's disease., 21 (5): [PMID:21292481] [10.1016/j.bmcl.2010.12.106] |
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