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ID: ALA2348381
Max Phase: Preclinical
Molecular Formula: C20H38N2O5
Molecular Weight: 386.53
Molecule Type: Small molecule
Associated Items:
ID: ALA2348381
Max Phase: Preclinical
Molecular Formula: C20H38N2O5
Molecular Weight: 386.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)N(CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C1CCCCC1
Standard InChI: InChI=1S/C20H38N2O5/c1-15(24)22(16-9-5-4-6-10-16)12-8-3-2-7-11-21-13-18(25)20(27)19(26)17(21)14-23/h16-20,23,25-27H,2-14H2,1H3/t17-,18+,19-,20-/m1/s1
Standard InChI Key: QXVXPTFCJRZTCI-IYWMVGAKSA-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: 386.53 | Molecular Weight (Monoisotopic): 386.2781 | AlogP: 0.49 | #Rotatable Bonds: 9 |
Polar Surface Area: 104.47 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
#RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 12.90 | CX Basic pKa: 8.37 | CX LogP: 0.01 | CX LogD: -1.00 |
Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.43 | Np Likeness Score: 0.18 |
1. Du Y, Ye H, Gill T, Wang L, Guo F, Cuconati A, Guo JT, Block TM, Chang J, Xu X.. (2013) N-Alkyldeoxynojirimycin derivatives with novel terminal tertiary amide substitution for treatment of bovine viral diarrhea virus (BVDV), Dengue, and Tacaribe virus infections., 23 (7): [PMID:23453839] [10.1016/j.bmcl.2013.01.108] |
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