ID: ALA2348377

Max Phase: Preclinical

Molecular Formula: C23H36F2N2O5

Molecular Weight: 458.55

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CC(C)(C)C(=O)N(CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)c1cc(F)ccc1F

Standard InChI:  InChI=1S/C23H36F2N2O5/c1-23(2,3)22(32)27(17-12-15(24)8-9-16(17)25)11-7-5-4-6-10-26-13-19(29)21(31)20(30)18(26)14-28/h8-9,12,18-21,28-31H,4-7,10-11,13-14H2,1-3H3/t18-,19+,20-,21-/m1/s1

Standard InChI Key:  OZAUXIHXWWFEER-PLACYPQZSA-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: 458.55Molecular Weight (Monoisotopic): 458.2592AlogP: 1.66#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: 1.95CX LogD: 0.94
Aromatic Rings: 1Heavy Atoms: 32QED Weighted: 0.42Np Likeness Score: -0.27

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