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NITD-916

CAT: 0931-T60774-02Size: 1 mL - 10 mM (in DMSO)Dry Ice: NoHazardous: No
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CAT#:0931-T60774-02Size:1 mL - 10 mM (in DMSO)
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1614262-83-7
Target
Antibacterial, Antibiotic
Related Pathways
Microbiology/Virology
Purity
0.9978
Bioactivity
NITD-916 is an orally active and highly lipophilic inhibitor of Mycobacterium enoyl reductase InhA with an IC50 of 570 nM.NITD-916 is a potent 4-hydroxy-2-pyridone derivative that forms a ternary complex with InhA and NADH, preventing access to the fatty acyl substrate-binding pocket.NITD-916 exhibits antituberculosis activity.
Smiles
OC1=C(C2=CC=CC=C2)C(=O)NC(CC3CCC(C)(C)CC3)=C1
Molecular Formula
C20H25NO2
Molecular Weight
311.42
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

6-((4,4-dimethylcyclohexyl)methyl)-4-hydroxy-3-phenylpyridin-2(1H)-one

has antitubercular activity; structure in first source

CAS Number1614262-83-7
PubChem CID86580375
IUPAC Name6-[(4,4-dimethylcyclohexyl)methyl]-4-hydroxy-3-phenyl-1H-pyridin-2-one
Molecular FormulaC20H25NO2
Molecular Weight311.4
XLogP4.9
Topological Polar Surface Area49.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count23
Formal Charge0
Complexity514
SMILES
CC1(CCC(CC1)CC2=CC(=C(C(=O)N2)C3=CC=CC=C3)O)C
InChI
InChI=1S/C20H25NO2/c1-20(2)10-8-14(9-11-20)12-16-13-17(22)18(19(23)21-16)15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3,(H2,21,22,23)
InChIKey
WKDRRKVUJLNFSR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-((4,4-dimethylcyclohexyl)methyl)-4-hydroxy-3-phenylpyridin-2(1H)-one
CAS: 1614262-83-7
CID: 86580375
Formula: C20H25NO2
MW: 311.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight311.4
XLogP34.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass311.188529040
Monoisotopic Mass311.188529040
Topological Polar Surface Area49.3 Ų
Heavy Atom Count23
Formal Charge0
Complexity514
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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