CYP19A1-IN-2

CAT: 0804-HY-150775-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0804-HY-150775-01Size:5 mg

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Description

CYP19A1-IN-2 (Compound 13h) is a nonsteroidal aromatase (CYP19A1) inhibitor (IC50=0.09 nM) . CYP19A1-IN-2 has potential for breast cancer research[1]. CYP19A1-IN-2 is a click chemistry reagent, it contains an Alkyne group and can undergo copper-catalyzed azide-alkyne cycloaddition (CuAAc) with molecules containing Azide groups.

CAS Number

3033282-93-5

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/nonsteroidal-aromatase-inhibitor-1.html

Purity

98.88

Solubility

DMSO : ≥ 100 mg/mL

Smiles

CC#CCOC1=CC=C2C=C(OC2=C1)C(C3=CC=C(C=C3)C#N)N4N=CN=C4

Molecular Formula

C22H16N4O2

Molecular Weight

368.39

References & Citations

[1]Ahmed G Eissa, et al. 4th generation nonsteroidal aromatase inhibitors: An iterative SAR-guided design, synthesis, and biological evaluation towards picomolar dual binding inhibitors. Eur J Med Chem. 2022 Jul 6;240:114569.

Shipping Conditions

Room Temperature

Storage Conditions

-20°C, 3 years; 4°C, 2 years (Powder)

Scientific Category

Reference compound1

Clinical Information

No Development Reported

Isoform

Aromatase/CYP19A1

Chemical Information

Nonsteroidal aromatase inhibitor 1

CAS Number	3033282-93-5
PubChem CID	164887539
IUPAC Name	4-[(6-but-2-ynoxy-1-benzofuran-2-yl)-(1,2,4-triazol-1-yl)methyl]benzonitrile
Molecular Formula	C22H16N4O2
Molecular Weight	368.4
XLogP	4
Topological Polar Surface Area	76.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	28
Formal Charge	0
Complexity	639

SMILES

CC#CCOC1=CC2=C(C=C1)C=C(O2)C(C3=CC=C(C=C3)C#N)N4C=NC=N4

InChI

InChI=1S/C22H16N4O2/c1-2-3-10-27-19-9-8-18-11-21(28-20(18)12-19)22(26-15-24-14-25-26)17-6-4-16(13-23)5-7-17/h4-9,11-12,14-15,22H,10H2,1H3

InChIKey

VCZRCOBTYSEEQW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 3033282-93-5

CID: 164887539

Formula: C22H16N4O2

MW: 368.4

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	368.4
XLogP3	4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	368.12732577
Monoisotopic Mass	368.12732577
Topological Polar Surface Area	76.9 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	639
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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