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4-Amino-N-[5-amino-4-(3-amino-6-aminomethyl-tetrahydro-pyran-2-yloxy)-2-(4-amino-3,5-dihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yl)-3-hydroxy-cyclohexyl]-butyramide

ID: ALA196842

PubChem CID: 44401935

Max Phase: Preclinical

Molecular Formula: C22H44N6O8

Molecular Weight: 520.63

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  NCCCC(=O)NC1CC(N)C(OC2OC(CN)CCC2N)C(O)C1C1OC(CO)C(O)C(N)C1O

Standard InChI:  InChI=1S/C22H44N6O8/c23-5-1-2-14(30)28-12-6-11(26)20(36-22-10(25)4-3-9(7-24)34-22)18(32)15(12)21-19(33)16(27)17(31)13(8-29)35-21/h9-13,15-22,29,31-33H,1-8,23-27H2,(H,28,30)

Standard InChI Key:  NAILEANPBFKGND-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    4.0667    1.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625    1.8333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2500    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292    0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375    1.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042   -0.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5375    1.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500    1.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6542   -0.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    1.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -0.9167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4292    0.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6292    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2917   -0.5542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9042    1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4667    3.0958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792    2.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3042    2.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0042    0.5833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667   -3.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917    2.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0750   -2.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1917    0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792   -3.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667   -2.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
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 35 36  1  0
 36 33  1  0
  4 13  1  0
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 29 26  1  0
M  END

Associated Targets(non-human)

Serratia marcescens (3237 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudomonas aeruginosa (123386 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Micrococcus luteus (7463 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Bacillus subtilis (32866 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Bacillus cereus (7522 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Escherichia coli (133304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mycolicibacterium smegmatis (8003 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Klebsiella pneumoniae (43867 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: 520.63Molecular Weight (Monoisotopic): 520.3221AlogP: -5.10#Rotatable Bonds: 9
Polar Surface Area: 267.81Molecular Species: BASEHBA: 13HBD: 10
#RO5 Violations: 3HBA (Lipinski): 14HBD (Lipinski): 15#RO5 Violations (Lipinski): 3
CX Acidic pKa: 13.07CX Basic pKa: 10.14CX LogP: -6.13CX LogD: -15.27
Aromatic Rings: Heavy Atoms: 36QED Weighted: 0.14Np Likeness Score: 1.22

References

1. Nishimura Y, Adachi H, Kyo M, Murakami S, Hattori S, Ajito K..  (2005)  A proof of the specificity of kanamycin-ribosomal RNA interaction with designed synthetic analogs and the antibacterial activity.,  15  (8): [PMID:15808488] [10.1016/j.bmcl.2005.02.043]

Source