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CYP1B1-IN-3

CAT: 0804-HY-152079Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-152079Size:1 Each
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Description
CYP1B1-IN-3 is a potent and selective CYP1B1 inhibitor with IC50 values of 6.6, 347.3, >10000 nM for CYP1B1, CYP1A1, CYP1A2, respectively. CYP1B1-IN-3 inhibits cell migration and invasion. CYP1B1-IN-3 inhibits P-gp, AKT/ERK, FAK/SRC, and EMT pathways[1].
CAS Number
2872575-51-2
UNSPSC
12352005
Target
Cytochrome P450
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/cyp1b1-in-3.html
Solubility
10 mM in DMSO
Smiles
COC1=CC(NC2=NC(C3=NC(C4=C(C=CC=C4)F)=CS3)=CS2)=CC(OC)=C1
Molecular Formula
C20H16FN3O2S2
Molecular Weight
413.49
References & Citations
[1]Mao J, et al. Structure-Based Drug Design and Synthesis of Novel N-Aryl-2,4-bithiazole-2-amine CYP1B1-Selective Inhibitors in Overcoming Taxol Resistance in A549 Cells. J Med Chem. 2022 Dec 22;65 (24) :16451-16480.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
CYP1

Chemical Information

Cyp1B1-IN-3
CAS Number2872575-51-2
PubChem CID166642369
IUPAC NameN-(3,5-dimethoxyphenyl)-4-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-amine
Molecular FormulaC20H16FN3O2S2
Molecular Weight413.5
XLogP5.3
Topological Polar Surface Area113
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity494
SMILES
COC1=CC(=CC(=C1)NC2=NC(=CS2)C3=NC(=CS3)C4=CC=CC=C4F)OC
InChI
InChI=1S/C20H16FN3O2S2/c1-25-13-7-12(8-14(9-13)26-2)22-20-24-18(11-28-20)19-23-17(10-27-19)15-5-3-4-6-16(15)21/h3-11H,1-2H3,(H,22,24)
InChIKey
XHVXCBIACIZRRP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cyp1B1-IN-3
CAS: 2872575-51-2
CID: 166642369
Formula: C20H16FN3O2S2
MW: 413.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight413.5
XLogP35.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass413.06679727
Monoisotopic Mass413.06679727
Topological Polar Surface Area113 Ų
Heavy Atom Count28
Formal Charge0
Complexity494
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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