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Vimirogant (hydrochloride)

CAT: 0804-HY-103637A-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-103637A-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Vimirogant (VTP-43742) hydrochloride is a potent, selective, and orally active RORγt inhibitor (Ki=3.5 nM; IC50=17 nM) . Vimirogant hydrochloride exhibits >1000-fold selectivity versus the RORα and RORβ isotypes. Vimirogant hydrochloride inhibits Th17 differentiation and IL-17A secretion from mouse splenocytes (IC50=57 nM) without affecting Th1, Th2, or Treg cell differentiation. Vimirogant hydrochloride has the potential for autoimmune disorders research[1][2].
CAS Number
1802678-42-7
Product Name Alternative
VTP-43742 (hydrochloride)
UNSPSC
12352005
Target
ROR
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease; Vitamin D Related/Nuclear Receptor
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/vimirogant-hydrochloride.html
Purity
98.39
Solubility
DMSO : 125 mg/mL (ultrasonic) |Ethanol : 50 mg/mL (ultrasonic)
Smiles
O=C(C1=CN=C([C@H](C(C)C)N(C[C@H]2CC[C@H](C(F)(F)F)CC2)C3)C3=C1)NCC4=NC=C(S(=O)(CC)=O)C=C4.Cl.[x]
Molecular Formula
C27H35F3N4O3S.xHCl
References & Citations
[1]Gege C. RORγt inhibitors as potential back-ups for the phase II candidate VTP-43742 from Vitae Pharmaceuticals: patent evaluation of WO2016061160 and US20160122345. Expert Opin Ther Pat. 2017;27 (1) :1-8.|[2]Gerard McGeehan, et al. VTP-43742 is a potent and selective RORγt blocker that demonstrates oral efficacy in a mouse model of autoimmunity through suppression of IL-17A production (THER7P.945) . J Immunol May 1, 2015, 194 (1 Supplement) 208.5-208.5.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture)
Scientific Category
Reference compound1
Clinical Information
Phase 2
Isoform
RORγ

Chemical Information

Vimirogant hydrochloride
CAS Number1802678-42-7
PubChem CID168447633
IUPAC Name(7S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;hydrochloride
Molecular FormulaC27H36ClF3N4O3S
Molecular Weight589.1
Topological Polar Surface Area101
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count39
Formal Charge0
Complexity902
SMILES
CCS(=O)(=O)C1=CN=C(C=C1)CNC(=O)C2=CC3=C([C@@H](N(C3)CC4CCC(CC4)C(F)(F)F)C(C)C)N=C2.Cl
InChI
InChI=1S/C27H35F3N4O3S.ClH/c1-4-38(36,37)23-10-9-22(31-14-23)13-33-26(35)19-11-20-16-34(25(17(2)3)24(20)32-12-19)15-18-5-7-21(8-6-18)27(28,29)30;/h9-12,14,17-18,21,25H,4-8,13,15-16H2,1-3H3,(H,33,35);1H/t18?,21?,25-;/m0./s1
InChIKey
PFQTWYNNVGWMBS-RZTWMHBNSA-N
Chemical Structure
2D Structure
2D structure of Vimirogant hydrochloride
CAS: 1802678-42-7
CID: 168447633
Formula: C27H36ClF3N4O3S
MW: 589.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight589.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass588.2148744
Monoisotopic Mass588.2148744
Topological Polar Surface Area101 Ų
Heavy Atom Count39
Formal Charge0
Complexity902
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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