N-hydroxy-N-(rac-(38,4R)-6-hydroxy-4-(6-((4-(morpholinomethyl)phenypethyny1)-1H-indazol-3-yl)heptan-3-yl)formamide

ID: ALA4756745

PubChem CID: 162655291

Max Phase: Preclinical

Molecular Formula: C28H34N4O4

Molecular Weight: 490.60

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC[C@@H]([C@@H](CC(C)O)c1n[nH]c2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc12)N(O)C=O

Standard InChI:  InChI=1S/C28H34N4O4/c1-3-27(32(35)19-33)25(16-20(2)34)28-24-11-10-22(17-26(24)29-30-28)7-4-21-5-8-23(9-6-21)18-31-12-14-36-15-13-31/h5-6,8-11,17,19-20,25,27,34-35H,3,12-16,18H2,1-2H3,(H,29,30)/t20?,25-,27+/m1/s1

Standard InChI Key:  JOXMAEBZGPAMMI-WLSNNGNMSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4756745

    ---

Associated Targets(non-human)

lpxC UDP-3-O-acyl-GlcNAc deacetylase (700 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Escherichia coli (133304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudomonas aeruginosa (123386 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: UnknownTopical: 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

Biocomponents

Calculated Properties

Molecular Weight: 490.60Molecular Weight (Monoisotopic): 490.2580AlogP: 3.28#Rotatable Bonds: 9
Polar Surface Area: 101.92Molecular Species: NEUTRALHBA: 6HBD: 3
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 8.31CX Basic pKa: 6.76CX LogP: 3.06CX LogD: 3.12
Aromatic Rings: 3Heavy Atoms: 36QED Weighted: 0.18Np Likeness Score: -0.62

References

1. Furuya T,Shapiro AB,Comita-Prevoir J,Kuenstner EJ,Zhang J,Ribe SD,Chen A,Hines D,Moussa SH,Carter NM,Sylvester MA,Romero JAC,Vega CV,Sacco MD,Chen Y,O'Donnell JP,Durand-Reville TF,Miller AA,Tommasi RA.  (2020)  N-Hydroxyformamide LpxC inhibitors, their in vivo efficacy in a mouse Escherichia coli infection model, and their safety in a rat hemodynamic assay.,  28  (24): [PMID:33160146] [10.1016/j.bmc.2020.115826]

Source