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Aromatase-IN-2

CAT: 0804-HY-148430-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-148430-01Size:5 mg
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Description
Aromatase-IN-2 is a potent aromatase inhibitor with an IC50 value of 1.5 µM[1].
CAS Number
121768-39-6
UNSPSC
12352005
Hazard Statement
H315-H319-H320
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/aromatase-in-2.html
Purity
99.83
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(NCC1=CC=NC=C1)C2(C3)C[C@H](C4)C[C@@H]3C[C@H]4C2
Molecular Formula
C17H22N2O
Molecular Weight
270.37
Precautions
P264-P280-P302+P352-P305+P351+P338-P362
References & Citations
[1]Chan FC, et al. 3- and 4-pyridylalkyl adamantanecarboxylates: inhibitors of human cytochrome P450 (17 alpha) (17 alpha-hydroxylase/C17,20-lyase) . Potential nonsteroidal agents for the treatment of prostatic cancer. J Med Chem. 1996 Aug 16;39 (17) :3319-23.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Aromatase/CYP19A1

Chemical Information

N-(pyridin-4-ylmethyl)adamantane-1-carboxamide
CAS Number121768-39-6
PubChem CID2998104
IUPAC NameN-(pyridin-4-ylmethyl)adamantane-1-carboxamide
Molecular FormulaC17H22N2O
Molecular Weight270.37
XLogP2.5
Topological Polar Surface Area42
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count20
Formal Charge0
Complexity345
SMILES
C1C2CC3CC1CC(C2)(C3)C(=O)NCC4=CC=NC=C4
InChI
InChI=1S/C17H22N2O/c20-16(19-11-12-1-3-18-4-2-12)17-8-13-5-14(9-17)7-15(6-13)10-17/h1-4,13-15H,5-11H2,(H,19,20)
InChIKey
GYWQBPYNAGLBSC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(pyridin-4-ylmethyl)adamantane-1-carboxamide
CAS: 121768-39-6
CID: 2998104
Formula: C17H22N2O
MW: 270.37
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight270.37
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass270.173213330
Monoisotopic Mass270.173213330
Topological Polar Surface Area42 Ų
Heavy Atom Count20
Formal Charge0
Complexity345
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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