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CBR-3465

CAT: 0013-GTR19187530-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19187530-02Size:50 mg
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Description
CBR-3465 is a small molecule inhibitor targeting the type II NADH dehydrogenase (NDH-2) of Mycobacterium tuberculosis. It exhibits potent antitubercular activity with a reported MIC of 0.16 μM, making it a useful tool for in vitro studies of bacterial respiration and drug discovery research.
CAS Number
2225883-59-8
Field of Research
Infectious Disease & Virology, Metabolism Research
Smiles
O=C1C=2C (NC (SCC (NC3CCCCC3) =O) =N1) =CC=CC2F
Molecular Formula
C16H18FN3O2S
Molecular Weight
335.4
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

N-cyclohexyl-2-[(5-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CAS Number2225883-59-8
PubChem CID163322338
IUPAC NameN-cyclohexyl-2-[(5-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
Molecular FormulaC16H18FN3O2S
Molecular Weight335.4
XLogP2.9
Topological Polar Surface Area95.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count23
Formal Charge0
Complexity494
SMILES
C1CCC(CC1)NC(=O)CSC2=NC3=C(C(=CC=C3)F)C(=O)N2
InChI
InChI=1S/C16H18FN3O2S/c17-11-7-4-8-12-14(11)15(22)20-16(19-12)23-9-13(21)18-10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9H2,(H,18,21)(H,19,20,22)
InChIKey
HBPSYXBVWOLSEP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-cyclohexyl-2-[(5-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CAS: 2225883-59-8
CID: 163322338
Formula: C16H18FN3O2S
MW: 335.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight335.4
XLogP32.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass335.11037616
Monoisotopic Mass335.11037616
Topological Polar Surface Area95.9 Ų
Heavy Atom Count23
Formal Charge0
Complexity494
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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