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(2R,3S,4R,5R,6S)-5-amino-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2-{[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol

ID: ALA2220021

Cas Number: 1236217-57-4

PubChem CID: 71457741

Max Phase: Preclinical

Molecular Formula: C18H36N4O10

Molecular Weight: 468.50

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  C[C@@H](O)[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CN)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C18H36N4O10/c1-4(23)14-12(27)11(26)8(22)17(30-14)31-15-6(21)2-5(20)9(24)16(15)32-18-13(28)10(25)7(3-19)29-18/h4-18,23-28H,2-3,19-22H2,1H3/t4-,5-,6+,7-,8-,9+,10-,11-,12+,13-,14-,15-,16-,17-,18+/m1/s1

Standard InChI Key:  MEPDGBXIGMERFR-MNNDRVTFSA-N

Molfile:  

     RDKit          2D

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M  END

Associated Targets(non-human)

Escherichia coli (133304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Bacillus subtilis (32866 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DNA (609 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

Calculated Properties

Molecular Weight: 468.50Molecular Weight (Monoisotopic): 468.2431AlogP: -6.26#Rotatable Bonds: 6
Polar Surface Area: 262.38Molecular Species: BASEHBA: 14HBD: 10
#RO5 Violations: 2HBA (Lipinski): 14HBD (Lipinski): 14#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.17CX Basic pKa: 9.59CX LogP: -6.01CX LogD: -10.86
Aromatic Rings: Heavy Atoms: 32QED Weighted: 0.17Np Likeness Score: 1.61

References

1. Guchhait S, Khononov A, Pieńko T, Belakhov V, Baasov T..  (2023)  Balancing Nonsense Mutation Readthrough and Toxicity of Designer Aminoglycosides for Treatment of Genetic Diseases.,  14  (6): [PMID:37312846] [10.1021/acsmedchemlett.3c00089]

Source