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INX-P

CAT: 0804-HY-160182-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-160182-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
INX-P is glucocorticosteroid-target antibody drug conjugate (ADC) [1].
CAS Number
2734878-02-3
UNSPSC
12352203
Target
ADC Linker; Glucocorticoid Receptor
Type
Reference compound
Related Pathways
Antibody-drug Conjugate/ADC Related; Immunology/Inflammation; Vitamin D Related/Nuclear Receptor
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/inx-p.html
Purity
99.63
Solubility
DMSO : 50 mg/mL (ultrasonic)
Smiles
BrCC(NCC(N[C@@H](CCC(O)=O)C(NC(C1)(C2)CC12CC3=CC=C([C@H]4O[C@@]5([C@](C[C@]6([H])[C@@]5(C[C@@H]([C@@]7([H])[C@@]6([H])CCC([C@@]7(C=C8)C)=CC8=O)O)C)([H])O4)C(CO)=O)C=C3)=O)=O)=O
Molecular Formula
C43H52BrN3O11
Molecular Weight
866.79
References & Citations
[1]Jay ROTHSTEIN, et al. NOVEL STEROID PAYLOADS, STEROID LINKERS, ADCs CONTAINING AND USE THEREOF. WO2022150637A1
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, stored under nitrogen)
Scientific Category
ADC Related
Clinical Information
No Development Reported

Chemical Information

(4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]amino]-5-oxopentanoic acid
CAS Number2734878-02-3
PubChem CID169276787
IUPAC Name(4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]amino]-5-oxopentanoic acid
Molecular FormulaC43H52BrN3O11
Molecular Weight866.8
XLogP2.3
Topological Polar Surface Area218
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count14
Heavy Atom Count58
Formal Charge0
Complexity1790
SMILES
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(O[C@@H](O4)C5=CC=C(C=C5)CC67CC(C6)(C7)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CBr)C(=O)CO)CCC8=CC(=O)C=C[C@]38C)O
InChI
InChI=1S/C43H52BrN3O11/c1-39-12-11-26(49)13-25(39)7-8-27-28-14-32-43(31(51)19-48,40(28,2)16-30(50)36(27)39)58-38(57-32)24-5-3-23(4-6-24)15-41-20-42(21-41,22-41)47-37(56)29(9-10-35(54)55)46-34(53)18-45-33(52)17-44/h3-6,11-13,27-30,32,36,38,48,50H,7-10,14-22H2,1-2H3,(H,45,52)(H,46,53)(H,47,56)(H,54,55)/t27-,28-,29-,30-,32+,36+,38+,39-,40-,41?,42?,43+/m0/s1
InChIKey
XGXOXAGTONKWTH-DQDAAFTISA-N
Chemical Structure
2D Structure
2D structure of (4S)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1-bicyclo[1.1.1]pentanyl]amino]-5-oxopentanoic acid
CAS: 2734878-02-3
CID: 169276787
Formula: C43H52BrN3O11
MW: 866.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight866.8
XLogP32.3
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count14
Exact Mass865.27852
Monoisotopic Mass865.27852
Topological Polar Surface Area218 Ų
Heavy Atom Count58
Formal Charge0
Complexity1790
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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