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CYP1A1 inhibitor 8a

CAT: 0013-GTR19197816-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19197816-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
This potent and selective CYP1A1 inhibitor, compound 8a, blocks the benzo[a]pyrene (B[a]P) -induced activation of the aryl hydrocarbon receptor (AhR) . It is a valuable research tool for studying CYP1A1-mediated metabolism and chemical carcinogenesis in both cellular and biochemical assays.
CAS Number
159429-58-0
Field of Research
Metabolism Research; Pharmacology & Drug Discovery
Smiles
O (C) C1=C (OC) C (OC) =CC (C=CC (=O) C=2C=CN=CC2) =C1
Molecular Formula
C17H17NO4
Molecular Weight
299.32
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CYP1A1 inhibitor 8a
CAS Number159429-58-0
PubChem CID10379988
IUPAC Name(E)-1-pyridin-4-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
Molecular FormulaC17H17NO4
Molecular Weight299.32
XLogP2.5
Topological Polar Surface Area57.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count22
Formal Charge0
Complexity365
SMILES
COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)C2=CC=NC=C2
InChI
InChI=1S/C17H17NO4/c1-20-15-10-12(11-16(21-2)17(15)22-3)4-5-14(19)13-6-8-18-9-7-13/h4-11H,1-3H3/b5-4+
InChIKey
LTMMHRRDZVGAIL-SNAWJCMRSA-N
Chemical Structure
2D Structure
2D structure of CYP1A1 inhibitor 8a
CAS: 159429-58-0
CID: 10379988
Formula: C17H17NO4
MW: 299.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight299.32
XLogP32.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass299.11575802
Monoisotopic Mass299.11575802
Topological Polar Surface Area57.7 Ų
Heavy Atom Count22
Formal Charge0
Complexity365
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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