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InhA-IN-7

CAT: 0804-HY-160678Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-160678Size:1 Each
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Description
InhA-IN-7 (Compound 11) is a Triclocan derivative with inhibitory activity towards enoyl-acyl carrier protein reductase (InhA) with an IC50 of 96 nM. InhA-IN-7 inhibits proliferations of Mycobacterium tuberculosis wildtype and mutant strains with MICs ranging from 19 to 75 μM[1].
CAS Number
952588-17-9
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/inha-in-7.html
Solubility
10 mM in DMSO
Smiles
ClC1=CC=C(C(Cl)=C1)OC2=CC=C(CCC(C)C)C=C2O
Molecular Formula
C17H18Cl2O2
Molecular Weight
325.23
References & Citations
[1]Freundlich JS, et al., Triclosan derivatives: towards potent inhibitors of drug-sensitive and drug-resistant Mycobacterium tuberculosis. ChemMedChem. 2009 Feb;4 (2) :241-8.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

InhA-IN-7
CAS Number952588-17-9
PubChem CID25023963
IUPAC Name2-(2,4-dichlorophenoxy)-5-(3-methylbutyl)phenol
Molecular FormulaC17H18Cl2O2
Molecular Weight325.2
XLogP6.5
Topological Polar Surface Area29.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Heavy Atom Count21
Formal Charge0
Complexity311
SMILES
CC(C)CCC1=CC(=C(C=C1)OC2=C(C=C(C=C2)Cl)Cl)O
InChI
InChI=1S/C17H18Cl2O2/c1-11(2)3-4-12-5-7-17(15(20)9-12)21-16-8-6-13(18)10-14(16)19/h5-11,20H,3-4H2,1-2H3
InChIKey
CODNLKSZUDXSLW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of InhA-IN-7
CAS: 952588-17-9
CID: 25023963
Formula: C17H18Cl2O2
MW: 325.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight325.2
XLogP36.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass324.0683852
Monoisotopic Mass324.0683852
Topological Polar Surface Area29.5 Ų
Heavy Atom Count21
Formal Charge0
Complexity311
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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