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11β-HSD1-IN-6

CAT: 0931-T61593-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T61593-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1303515-33-4
Target
Others, Dehydrogenase
Related Pathways
Others, Metabolism
Bioactivity
11β-HSD1-IN-6 is a potent inhibitor of 11β hydroxysteroid dehydrogenase enzymes (11β-HSDs), which catalyze the conversion of active glucocorticoids, corticosterone or cortisol, to their inactive forms, 11-dehydrocorticosterone (11-DHC) and cortisone. The compound specifically targets and inhibits 11β-HSD-1, modulating the interconversion of these glucocorticoids. [1]
Smiles
Cl.[H][C@]12Cc3ccc(cc3[C@@]1([H])CCCN2C(=O)c1ccc2nc[nH]c2c1)C#N
Molecular Formula
C21H19ClN4O
Molecular Weight
378.86
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

11|A-Hsd1-IN-6
CAS Number1303515-33-4
PubChem CID71515433
IUPAC Name(4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carbonitrile;hydrochloride
Molecular FormulaC21H19ClN4O
Molecular Weight378.9
Topological Polar Surface Area72.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count27
Formal Charge0
Complexity612
SMILES
C1C[C@H]2[C@H](CC3=C2C=C(C=C3)C#N)N(C1)C(=O)C4=CC5=C(C=C4)N=CN5.Cl
InChI
InChI=1S/C21H18N4O.ClH/c22-11-13-3-4-14-10-20-16(17(14)8-13)2-1-7-25(20)21(26)15-5-6-18-19(9-15)24-12-23-18;/h3-6,8-9,12,16,20H,1-2,7,10H2,(H,23,24);1H/t16-,20+;/m1./s1
InChIKey
XBTNKMAQSPPTRX-PXPMWPIZSA-N
Chemical Structure
2D Structure
2D structure of 11|A-Hsd1-IN-6
CAS: 1303515-33-4
CID: 71515433
Formula: C21H19ClN4O
MW: 378.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight378.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass378.1247389
Monoisotopic Mass378.1247389
Topological Polar Surface Area72.8 Ų
Heavy Atom Count27
Formal Charge0
Complexity612
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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