Basic information
- CAS
1887161-80-9- Standard SMILES
CC(C)n1c(=O)n(CC2CC2)c(=O)c2cc(NC(=O)N3CCO[C@@H](C(=O)Nc4ccc(C#N)c(Cl)c4)C3)ccc21- InChIKey
QUTSLTZISBFEOJ-XMMPIXPASA-N- Molecular formula
- C28H29ClN6O5
- Average molar mass
- 565 g/mol
- Monoisotopic mass
- 564.1887957
Names & identifiers
- Preferred name
- RORgammat Inverse agonist 6
- IUPAC
- (2R)-2-N-(3-chloro-4-cyanophenyl)-4-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]morpholine-2,4-dicarboxamide
- English name
- RORγt Inverse agonist 6
- Molecular formula
- C28H29ClN6O5
- Molecular weight
- 565.02
Names & synonyms
RORgammat Inverse agonist 61887161-80-9ROR|At Inverse agonist 6(2R)-2-N-(3-chloro-4-cyanophenyl)-4-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]morpholine-2,4-dicarboxamide(2R)-N~2~-(3-chloro-4-cyanophenyl)-N~4~-[3-(cyclopropylmethyl)-2,4-dioxo-1-(propan-2-yl)-1,2,3,4-tetrahydroquinazolin-6-yl]morpholine-2,4-dicarboxamideROR??t Inverse agonist 6RORgamma t Inverse agonist 6RORgammat Inverse agonist 6?orb1309153SCHEMBL19118976AKOS040736702(R)-N2-(3-chloro-4-cyanophenyl)-N4-(3-(cyclopropylmethyl)-1-isopropyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-6-yl)morpholine-2,4-dicarboxamide
Show more names
RORγt Inverse agonist 6RORγt Inverse agonist 6RORγt Inverse agonist 6, 10 mM in DMSOInhibitor,ROR,RORγt Inverse agonist-6,inhibit,RAR-related orphan receptor,RORγt Inverse agonist 6,RORγt Inverse agonist6
AC-37155MS-30238HY-130243CS-0105973RORgammat Inverse agonist 6, 10 mM in DMSOF961102,4-Morpholinedicarboxamide, N2-(3-chloro-4-cyanophenyl)-N4-[3-(cyclopropylmethyl)-1,2,3,4-tetrahydro-1-(1-methylethyl)-2,4-dioxo-6-quinazolinyl]-, (2R)-CF7
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 135 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 1,060
Physicochemical properties
- Density
- 1.46 · 1.46±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 50 mg/mL · DMSO : 50 mg/mL (88.49 mM; Need ultrasonic)
- pka
- 11.82 · 11.82±0.70(Predicted)
- form
- Solid
- color
- White to off-white
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319
- Precautionary statements
- 501 · P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319
- Precautionary statements
- P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330
Chemistry & industry
Applications
UsesRORγt Inverse agonist 6 (compound 43) is a RORγt inverse agonist for the study of Th17-driven autoimmune diseases. RORγt Inverse agonist 6 (compound 43) suppresses IL-17A gene expression by IL-23 stimulation in vivo[1].
Suppliers15 total
銳迪國際科技有限公司18024082417 · [email protected]
北京博奥森生物技术有限公司400-901-9800 18611424007 · [email protected]
学研惠（武汉）科技有限公司15727060112 · [email protected]
湖北魏氏化学试剂股份有限公司17771898297 13125137661 · [email protected]
上海喀露蓝科技有限公司18149758185 18149758185 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
上海碧咸医药科技有限公司13816613772 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
上海超岚化工科技中心（原上海巢莱）0-2022843681 15618226720 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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