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Cathepsin K-IN-9

CAT: 0013-GTR19274524-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19274524-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
CathepsinK-IN-9 is a selective, potent, and orally active Cathepsin K inhibitor with an IC50 of 6.2 nM. It exhibits an IC50 greater than 10000 nM against cathepsins B, L, and S, demonstrating over 1600-fold selectivity. CathepsinK-IN-9 also displays excellent safety and metabolic stability, making it suitable for osteoporosis research.
CAS Number
2361420-28-0
Smiles
N#CC=1N=C (NC) C=2C=C (C (=O) NCC3=CC=C (C=C3) C=4C=CC (=CC4) C5CCN (CC5) C6CC6) N (C2N1) CC (C) (C) C
Molecular Formula
C35H41N7O
Molecular Weight
575.76
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-cyano-N-[[4-[4-(1-cyclopropylpiperidin-4-yl)phenyl]phenyl]methyl]-7-(2,2-dimethylpropyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidine-6-carboxamide
CAS Number2361420-28-0
PubChem CID164058318
IUPAC Name2-cyano-N-[[4-[4-(1-cyclopropylpiperidin-4-yl)phenyl]phenyl]methyl]-7-(2,2-dimethylpropyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidine-6-carboxamide
Molecular FormulaC35H41N7O
Molecular Weight575.7
XLogP6.5
Topological Polar Surface Area98.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count43
Formal Charge0
Complexity976
SMILES
CC(C)(C)CN1C(=CC2=C(N=C(N=C21)C#N)NC)C(=O)NCC3=CC=C(C=C3)C4=CC=C(C=C4)C5CCN(CC5)C6CC6
InChI
InChI=1S/C35H41N7O/c1-35(2,3)22-42-30(19-29-32(37-4)39-31(20-36)40-33(29)42)34(43)38-21-23-5-7-24(8-6-23)25-9-11-26(12-10-25)27-15-17-41(18-16-27)28-13-14-28/h5-12,19,27-28H,13-18,21-22H2,1-4H3,(H,38,43)(H,37,39,40)
InChIKey
WEQRHUDEDMRJFR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-cyano-N-[[4-[4-(1-cyclopropylpiperidin-4-yl)phenyl]phenyl]methyl]-7-(2,2-dimethylpropyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidine-6-carboxamide
CAS: 2361420-28-0
CID: 164058318
Formula: C35H41N7O
MW: 575.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight575.7
XLogP36.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass575.33725896
Monoisotopic Mass575.33725896
Topological Polar Surface Area98.9 Ų
Heavy Atom Count43
Formal Charge0
Complexity976
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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