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(1S,2S,3R,4S,5S)-1-(Hydroxymethyl)-5-((6-((2-nitro-4-(1H-1,2,3-triazol-1-yl)phenyl)amino)hexyl)amino)cyclohexane-1,2,3,4-tetraol

ID: ALA5196220

Chembl Id: CHEMBL5196220

PubChem CID: 156612905

Max Phase: Preclinical

Molecular Formula: C21H32N6O7

Molecular Weight: 480.52

Associated Items:

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1cc(-n2ccnn2)ccc1NCCCCCCN[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C21H32N6O7/c28-13-21(32)12-16(18(29)19(30)20(21)31)23-8-4-2-1-3-7-22-15-6-5-14(11-17(15)27(33)34)26-10-9-24-25-26/h5-6,9-11,16,18-20,22-23,28-32H,1-4,7-8,12-13H2/t16-,18-,19+,20-,21-/m0/s1

Standard InChI Key:  XQDBSGWKEMRNGZ-RQUKQETFSA-N

Alternative Forms

  1. Parent:

    ALA5196220

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Associated Targets(non-human)

Vero (26788 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
dengue virus type 1 (258 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SARS-CoV-2 (38078 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

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

Drug Indications

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MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

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Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 480.52Molecular Weight (Monoisotopic): 480.2332AlogP: -0.68#Rotatable Bonds: 12
Polar Surface Area: 199.06Molecular Species: BASEHBA: 12HBD: 7
#RO5 Violations: 2HBA (Lipinski): 13HBD (Lipinski): 7#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.46CX Basic pKa: 8.86CX LogP: -0.50CX LogD: -1.97
Aromatic Rings: 2Heavy Atoms: 34QED Weighted: 0.12Np Likeness Score: -0.27

References

1. Karade SS, Hill ML, Kiappes JL, Manne R, Aakula B, Zitzmann N, Warfield KL, Treston AM, Mariuzza RA..  (2021)  N-Substituted Valiolamine Derivatives as Potent Inhibitors of Endoplasmic Reticulum α-Glucosidases I and II with Antiviral Activity.,  64  (24.0): [PMID:34870992] [10.1021/acs.jmedchem.1c01377]

Source