ID: ALA2348381

Max Phase: Preclinical

Molecular Formula: C20H38N2O5

Molecular Weight: 386.53

Molecule Type: Small molecule

Associated Items:

Representations

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

Associated Targets(non-human)

Tacaribe virus 95 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Dengue virus 413 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Bovine viral diarrhea virus 1 1277 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 386.53Molecular Weight (Monoisotopic): 386.2781AlogP: 0.49#Rotatable Bonds: 9
Polar Surface Area: 104.47Molecular Species: NEUTRALHBA: 6HBD: 4
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.90CX Basic pKa: 8.37CX LogP: 0.01CX LogD: -1.00
Aromatic Rings: 0Heavy Atoms: 27QED Weighted: 0.43Np Likeness Score: 0.18

References

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]

Source