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AKR1C3-IN-6

CAT: 0013-GTR19186733-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19186733-01Size:25 mg
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Description
AKR1C3-IN-6 is a potent and selective AKR1C3 inhibitor with an IC50 of 0.31 μM, showing over 230-fold selectivity against AKR1C2. It exhibits significant antitumor activity in research models, supporting its use in studying hormone-related cancers and chemoresistance in both in vitro and in vivo experimental settings.
CAS Number
2137881-54-8
Field of Research
Metabolism Research
Smiles
C (N1C (C (NC2=CC (C (F) (F) F) =CC=C2) =O) =C (O) N=N1) C3=CC=C (OC) C=C3
Molecular Formula
C18H15F3N4O3
Molecular Weight
392.33
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Akr1C3-IN-6
CAS Number2137881-54-8
PubChem CID137349099
IUPAC Name5-hydroxy-3-[(4-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
Molecular FormulaC18H15F3N4O3
Molecular Weight392.3
XLogP3.8
Topological Polar Surface Area89.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity529
SMILES
COC1=CC=C(C=C1)CN2C(=C(N=N2)O)C(=O)NC3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C18H15F3N4O3/c1-28-14-7-5-11(6-8-14)10-25-15(17(27)23-24-25)16(26)22-13-4-2-3-12(9-13)18(19,20)21/h2-9,27H,10H2,1H3,(H,22,26)
InChIKey
IMCLZLUHJZCWCW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Akr1C3-IN-6
CAS: 2137881-54-8
CID: 137349099
Formula: C18H15F3N4O3
MW: 392.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight392.3
XLogP33.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass392.10962484
Monoisotopic Mass392.10962484
Topological Polar Surface Area89.3 Ų
Heavy Atom Count28
Formal Charge0
Complexity529
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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