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CYP19A1-IN-1

CAT: 0931-T206618-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T206618-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
889959-22-2
Target
Cytochromes P450
Related Pathways
Metabolism
Bioactivity
CYP19A1-IN-1 (Compound 9) is an inhibitor of CYP19A1 with an IC50 value of 271 nM. It functions by binding to CYP19A1, thereby inhibiting its activity in converting androgens to estrogens. CYP19A1-IN-1 is applicable in research related to estrogen-dependent breast cancer and other sex hormone-related conditions.
Smiles
O=C1OC=2C=CC(Cl)=CC2C=C1C(=O)NC(C3=CC=C(C=C3)N4C=NC=C4)C
Molecular Formula
C21H16ClN3O3
Molecular Weight
393.823
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

6-chloro-N-{1-[4-(1H-imidazol-1-yl)phenyl]ethyl}-2-oxo-2H-chromene-3-carboxamide
CAS Number889959-22-2
PubChem CID5301618
IUPAC Name6-chloro-N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-oxochromene-3-carboxamide
Molecular FormulaC21H16ClN3O3
Molecular Weight393.8
XLogP4.2
Topological Polar Surface Area73.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity632
SMILES
CC(C1=CC=C(C=C1)N2C=CN=C2)NC(=O)C3=CC4=C(C=CC(=C4)Cl)OC3=O
InChI
InChI=1S/C21H16ClN3O3/c1-13(14-2-5-17(6-3-14)25-9-8-23-12-25)24-20(26)18-11-15-10-16(22)4-7-19(15)28-21(18)27/h2-13H,1H3,(H,24,26)
InChIKey
JHLPBFOWDHHRBC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-chloro-N-{1-[4-(1H-imidazol-1-yl)phenyl]ethyl}-2-oxo-2H-chromene-3-carboxamide
CAS: 889959-22-2
CID: 5301618
Formula: C21H16ClN3O3
MW: 393.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight393.8
XLogP34.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass393.0880191
Monoisotopic Mass393.0880191
Topological Polar Surface Area73.2 Ų
Heavy Atom Count28
Formal Charge0
Complexity632
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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