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Glucocorticoid receptor modulator 4

CAT: 0931-T88723-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T88723-01Size:10 mg
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CAS Number
2688785-30-8
Target
Glucocorticoid Receptor, Drug-Linker Conjugates for ADC
Related Pathways
Endocrinology/Hormones, Antibody-drug Conjugate/ADC Related
Bioactivity
Compound DL5, also known as Glucocorticoid receptor modulator 4, acts as a conjugate of linkers and glucocorticoid receptor regulators. It demonstrates GRE reporter activity in K562 cells expressing mTNF with an EC50 of 40 μM. Additionally, Compound DL5 binds to anti-tumor necrosis factor (TNF) antibodies and exhibits anti-inflammatory properties in combating arthritis in mouse models.
Smiles
O(C(=O)C1=CC(NC([C@@H](NC([C@@H](NC(CBr)=O)C)=O)C)=O)=C(F)C=C1)[C@@]2(C(SCF)=O)[C@]3(C)[C@@](C[C@H]2C)([C@]4([C@](F)([C@@H](O)C3)[C@]5(C)C(CC4)=CC(=O)C=C5)[H])[H]
Molecular Formula
C37H43BrF3N3O8S
Molecular Weight
826.72
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Glucocorticoid receptor modulator 4
CAS Number2688785-30-8
PubChem CID171904640
IUPAC Name[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-[[(2S)-2-[[(2S)-2-[(2-bromoacetyl)amino]propanoyl]amino]propanoyl]amino]-4-fluorobenzoate
Molecular FormulaC37H43BrF3N3O8S
Molecular Weight826.7
XLogP5
Topological Polar Surface Area193
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count12
Heavy Atom Count53
Formal Charge0
Complexity1600
SMILES
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)SCF)OC(=O)C5=CC(=C(C=C5)F)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CBr)C)O)F)C
InChI
InChI=1S/C37H43BrF3N3O8S/c1-18-12-25-24-8-7-22-14-23(45)10-11-34(22,4)36(24,41)28(46)15-35(25,5)37(18,33(51)53-17-39)52-32(50)21-6-9-26(40)27(13-21)44-31(49)20(3)43-30(48)19(2)42-29(47)16-38/h6,9-11,13-14,18-20,24-25,28,46H,7-8,12,15-17H2,1-5H3,(H,42,47)(H,43,48)(H,44,49)/t18-,19+,20+,24+,25+,28+,34+,35+,36+,37+/m1/s1
InChIKey
HKHYQOPSMOVKQU-JEWLRZHTSA-N
Chemical Structure
2D Structure
2D structure of Glucocorticoid receptor modulator 4
CAS: 2688785-30-8
CID: 171904640
Formula: C37H43BrF3N3O8S
MW: 826.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight826.7
XLogP35
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count12
Exact Mass825.19063
Monoisotopic Mass825.19063
Topological Polar Surface Area193 Ų
Heavy Atom Count53
Formal Charge0
Complexity1600
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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