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Mycobacterium Tuberculosis-IN-6

CAT: 0804-HY-169635Size: 1 EachDry Ice: NoHazardous: No
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Description
Mycobacterium Tuberculosis-IN-6 (compound b1) is an inhibitor of Mycobacterium tuberculosis enoyl reductase InhA, with IC50 of 7.74 μM. Mycobacterium Tuberculosis-IN-6 can be used for antibacterial research[1].
CAS Number
260428-61-3
UNSPSC
12352005
Target
Bacterial
Related Pathways
Anti-infection
Field of Research
Infection
Smiles
O=C(N1CCC(CC1)CC2=CC=CC=C2)C3=C(F)C=CC=C3
Molecular Formula
C19H20FNO
Molecular Weight
297.37
References & Citations
[1]He X, et al. Inhibition of the Mycobacterium tuberculosis enoyl acyl carrier protein reductase InhA by arylamides. Bioorg Med Chem. 2007 Nov 1;15 (21) :6649-58.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

(4-Benzylpiperidin-1-yl)(2-fluorophenyl)methanone
CAS Number260428-61-3
PubChem CID667749
IUPAC Name(4-benzylpiperidin-1-yl)-(2-fluorophenyl)methanone
Molecular FormulaC19H20FNO
Molecular Weight297.4
XLogP4.2
Topological Polar Surface Area20.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count22
Formal Charge0
Complexity358
SMILES
C1CN(CCC1CC2=CC=CC=C2)C(=O)C3=CC=CC=C3F
InChI
InChI=1S/C19H20FNO/c20-18-9-5-4-8-17(18)19(22)21-12-10-16(11-13-21)14-15-6-2-1-3-7-15/h1-9,16H,10-14H2
InChIKey
LEVTWCPGXIVKEH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (4-Benzylpiperidin-1-yl)(2-fluorophenyl)methanone
CAS: 260428-61-3
CID: 667749
Formula: C19H20FNO
MW: 297.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight297.4
XLogP34.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass297.15289242
Monoisotopic Mass297.15289242
Topological Polar Surface Area20.3 Ų
Heavy Atom Count22
Formal Charge0
Complexity358
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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