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NBTIs-IN-5

CAT: 0804-HY-143483Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-143483Size:1 Each
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Description
NBTIs-IN-5 (Compound 5r) is a NBTI (Novel Bacterial Topoisomerase Inhibitor) DNA gyrase inhibitor with an IC50 of 1.5 μM against Mycobacterium abscessus (Mabs) DNA gyrase. NBTIs-IN-5 inhibits Mabs bamboo bacterial growth with an MIC90 of 0.4 μM[1].
CAS Number
2767443-78-5
UNSPSC
12352005
Target
Bacterial
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/nbtis-in-5.html
Solubility
10 mM in DMSO
Smiles
COC1=CC=C2N=CC=C(C2=N1)NC([C@H]3CC[C@@H](CC3)NCC4=CC=C(C=C4)C(F)(F)F)=O
Molecular Formula
C24H25F3N4O2
Molecular Weight
458.48
References & Citations
[1]Beuchel A, et al. Structure-Activity Relationship of Anti-Mycobacterium abscessus Piperidine-4-carboxamides, a New Class of NBTI DNA Gyrase Inhibitors. ACS Med Chem Lett. 2022 Feb 28;13 (3) :417-427.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

NBTIs-IN-5
CAS Number2767443-78-5
PubChem CID163408985
IUPAC NameN-(6-methoxy-1,5-naphthyridin-4-yl)-4-[[4-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxamide
Molecular FormulaC24H25F3N4O2
Molecular Weight458.5
XLogP3.9
Topological Polar Surface Area76.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity634
SMILES
COC1=NC2=C(C=CN=C2C=C1)NC(=O)C3CCC(CC3)NCC4=CC=C(C=C4)C(F)(F)F
InChI
InChI=1S/C24H25F3N4O2/c1-33-21-11-10-19-22(31-21)20(12-13-28-19)30-23(32)16-4-8-18(9-5-16)29-14-15-2-6-17(7-3-15)24(25,26)27/h2-3,6-7,10-13,16,18,29H,4-5,8-9,14H2,1H3,(H,28,30,32)
InChIKey
HYPVIZDRHBBZPJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of NBTIs-IN-5
CAS: 2767443-78-5
CID: 163408985
Formula: C24H25F3N4O2
MW: 458.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight458.5
XLogP33.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass458.19296054
Monoisotopic Mass458.19296054
Topological Polar Surface Area76.1 Ų
Heavy Atom Count33
Formal Charge0
Complexity634
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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