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ClpB-IN-1

CAT: 0804-HY-150166-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-150166-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ClpB-IN-1 (compound 7) is a potent ClpB inhibitor. ClpB-IN-1 is a potential antibacterial agents[1].
CAS Number
1453172-23-0
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/clpb-in-1.html
Purity
99.68
Solubility
DMSO : 5 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=C1/C(C2=CC=CC=C2N1)=C3C(N(C(S/3)=S)CC=C)=O
Molecular Formula
C14H10N2O2S2
Molecular Weight
302.37
References & Citations
[1]Martin I, et, al. Screening and evaluation of small organic molecules as ClpB inhibitors and potential antimicrobials. J Med Chem. 2013 Sep 26;56 (18) :7177-89.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

ClpB-IN-1
CAS Number1453172-23-0
PubChem CID1370080
IUPAC Name3-(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)indol-2-one
Molecular FormulaC14H10N2O2S2
Molecular Weight302.4
XLogP2.2
Topological Polar Surface Area110
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count20
Formal Charge0
Complexity696
SMILES
C=CCN1C(=C(SC1=S)C2=C3C=CC=CC3=NC2=O)O
InChI
InChI=1S/C14H10N2O2S2/c1-2-7-16-13(18)11(20-14(16)19)10-8-5-3-4-6-9(8)15-12(10)17/h2-6,18H,1,7H2
InChIKey
GXJJIBDJRDXPGU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ClpB-IN-1
CAS: 1453172-23-0
CID: 1370080
Formula: C14H10N2O2S2
MW: 302.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight302.4
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass302.01836991
Monoisotopic Mass302.01836991
Topological Polar Surface Area110 Ų
Heavy Atom Count20
Formal Charge0
Complexity696
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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