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CYP1B1-IN-4

CAT: 0013-GTR19212440-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19212440-01Size:5 mg
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Description
CYP1B1-IN-4 is a potent and selective 2,4-diarylthiazole inhibitor of cytochrome P450 1B1 (IC50=0.2 nM) . It demonstrates low cytotoxicity and high metabolic stability in liver microsomes, making it a valuable chemical probe for investigating CYP1B1's role in cancer and xenobiotic metabolism in both cellular and animal studies.
CAS Number
2685779-55-7
Product Name Alternative
CYP1B1
Field of Research
Metabolism Research
Purity
98.38% (May vary between batches)
Solubility
DMSO:8 mg/mL (24.82 mM)
Smiles
O (C) C1=C (C2=NC (=CS2) C3=CC=C (C#N) C=C3) C=CC (OC) =C1
Molecular Formula
C18H14N2O2S
Molecular Weight
322.38
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Cyp1B1-IN-4
CAS Number2685779-55-7
PubChem CID160793266
IUPAC Name4-[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]benzonitrile
Molecular FormulaC18H14N2O2S
Molecular Weight322.4
XLogP3.9
Topological Polar Surface Area83.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count23
Formal Charge0
Complexity430
SMILES
COC1=CC(=C(C=C1)C2=NC(=CS2)C3=CC=C(C=C3)C#N)OC
InChI
InChI=1S/C18H14N2O2S/c1-21-14-7-8-15(17(9-14)22-2)18-20-16(11-23-18)13-5-3-12(10-19)4-6-13/h3-9,11H,1-2H3
InChIKey
SCCIDJLIDOUTOW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cyp1B1-IN-4
CAS: 2685779-55-7
CID: 160793266
Formula: C18H14N2O2S
MW: 322.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight322.4
XLogP33.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass322.07759887
Monoisotopic Mass322.07759887
Topological Polar Surface Area83.4 Ų
Heavy Atom Count23
Formal Charge0
Complexity430
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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