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JTP-117968

CAT: 0931-T63636-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T63636-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2250132-99-9
Target
Others, Glucocorticoid Receptor
Related Pathways
Others, Endocrinology/Hormones
Bioactivity
JTP-117968 is a selective glucocorticoid receptor modulator (non-steroidal SGRM with an IC50 value of 6.8 nM) that exhibits improved transcriptional inhibition/transactivation dissociation.
Smiles
C([C@@]12[C@](C3(CC=4C1=CC=C(C(NC5=C(C)N=CC=C5)=O)C4)CC3)(C[C@]([C@@](F)(F)F)(O)CC2)[H])C6=CC=CC=C6
Molecular Formula
C31H31F3N2O2
Molecular Weight
520.59
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(4bS,7R,8aS)-4b-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-7-(trifluoromethyl)spiro[6,8,8a,10-tetrahydro-5H-phenanthrene-9,1'-cyclopropane]-2-carboxamide
CAS Number2250132-99-9
PubChem CID163321944
IUPAC Name(4bS,7R,8aS)-4b-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-7-(trifluoromethyl)spiro[6,8,8a,10-tetrahydro-5H-phenanthrene-9,1'-cyclopropane]-2-carboxamide
Molecular FormulaC31H31F3N2O2
Molecular Weight520.6
XLogP6.5
Topological Polar Surface Area62.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count38
Formal Charge0
Complexity885
SMILES
CC1=C(C=CC=N1)NC(=O)C2=CC3=C(C=C2)[C@@]4(CC[C@@](C[C@H]4C5(C3)CC5)(C(F)(F)F)O)CC6=CC=CC=C6
InChI
InChI=1S/C31H31F3N2O2/c1-20-25(8-5-15-35-20)36-27(37)22-9-10-24-23(16-22)18-28(11-12-28)26-19-30(38,31(32,33)34)14-13-29(24,26)17-21-6-3-2-4-7-21/h2-10,15-16,26,38H,11-14,17-19H2,1H3,(H,36,37)/t26-,29+,30+/m0/s1
InChIKey
VOOOFTVRKCSOIU-NPBSGPTKSA-N
Chemical Structure
2D Structure
2D structure of (4bS,7R,8aS)-4b-benzyl-7-hydroxy-N-(2-methyl-3-pyridinyl)-7-(trifluoromethyl)spiro[6,8,8a,10-tetrahydro-5H-phenanthrene-9,1'-cyclopropane]-2-carboxamide
CAS: 2250132-99-9
CID: 163321944
Formula: C31H31F3N2O2
MW: 520.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight520.6
XLogP36.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass520.23376272
Monoisotopic Mass520.23376272
Topological Polar Surface Area62.2 Ų
Heavy Atom Count38
Formal Charge0
Complexity885
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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