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InhA-IN-5

CAT: 0804-HY-120884Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-120884Size:1 Each
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Description
InhA-IN-5 (compound 1) is a potent Mycobacterial tuberculosis (Mtb) trans-2-enoyl-acyl carrier protein reductase (InhA) inhibitor[1].
CAS Number
1854095-63-8
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-5.html
Solubility
10 mM in DMSO
Smiles
C[C@H](N(C/1=O)C(SC1=C/C2=CC=C(N(C)C)C=C2)=S)C(O)=O
Molecular Formula
C15H16N2O3S2
Molecular Weight
336.43
References & Citations
[1]Liudas Slepikas, et al. In Silico Driven Design and Synthesis of Rhodanine Derivatives as Novel Antibacterials Targeting the Enoyl Reductase InhA. J Med Chem. 2016 Dec 22;59 (24) :10917-10928.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

NC00075159
CAS Number1854095-63-8
PubChem CID5337173
IUPAC Name2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
Molecular FormulaC15H16N2O3S2
Molecular Weight336.4
XLogP3.1
Topological Polar Surface Area118
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count22
Formal Charge0
Complexity511
SMILES
CC(C(=O)O)N1C(=O)/C(=C/C2=CC=C(C=C2)N(C)C)/SC1=S
InChI
InChI=1S/C15H16N2O3S2/c1-9(14(19)20)17-13(18)12(22-15(17)21)8-10-4-6-11(7-5-10)16(2)3/h4-9H,1-3H3,(H,19,20)/b12-8-
InChIKey
XGTGMKYGVNHPTC-WQLSENKSSA-N
Chemical Structure
2D Structure
2D structure of NC00075159
CAS: 1854095-63-8
CID: 5337173
Formula: C15H16N2O3S2
MW: 336.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight336.4
XLogP33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass336.06023472
Monoisotopic Mass336.06023472
Topological Polar Surface Area118 Ų
Heavy Atom Count22
Formal Charge0
Complexity511
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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