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Chemical structure of RORγt Inverse agonist 6

GC62623

RORγt Inverse agonist 6

Also known as (2R)-2-N-(3-chloro-4-cyanophenyl)-4-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]morpholine-2,4-dicarboxamide

RORγt Inverse agonist 6 (compound 43) is a RORγt inverse agonist for the study of Th17-driven autoimmune diseases

ChemicalCAS1887161-80-9MW565.02FormulaC28H29ClN6O5
CAS number
1887161-80-9
Molecular weight
565.02
Formula
C28H29ClN6O5
Solubility
DMSO ： 50 mg/mL (88·49 mM; Need ultrasonic)
InChIKey
QUTSLTZISBFEOJ-XMMPIXPASA-N
Catalogue number
GC62623
Brand
GLPBIO
Computed properties PubChem CID 130221704 · XLogP 2.5 · TPSA 135 Ų · H-bond donors 2
XLogP
2.5
TPSA
135 Ų
H-bond donors
2
H-bond acceptors
6
Rotatable bonds
6
Heavy atoms
40

SMILES CC(C)N1C2=C(C=C(C=C2)NC(=O)N3CCO[C@H](C3)C(=O)NC4=CC(=C(C=C4)C#N)Cl)C(=O)N(C1=O)CC5CC5

Computed descriptors from PubChem (CID 130221704), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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