HuagongsheHuagongshe Chemistry Print Report · For research reference only
Cedirogant
ABBV-157 · Cedirogant · Cedirogant, 10 mM in DMSO · 4-Piperidineacetic acid, 1-[2,4-dichloro-3-[[7-chloro-5-(trifluoromethyl)-1H-indol-1-yl]methyl]benzoyl]- · [1-(2,4-dichloro-3-{[7-chloro-5-(trifluoromethyl)-1Hindol-1-yl]methyl}benzoyl)piperidin-4-yl]acetic acid · 2-(1-(2,4-Dichloro-3-((7-chloro-5-(trifluoromethyl)-1H-indol-1-yl)methyl)benzoyl)piperidin-4-yl)acetic acid · 1-[2,4-Dichloro-3-[[7-chloro-5-(trifluoromethyl)-1H-indol-1-yl]methyl]benzoyl]-4-piperidineacetic acid (ACI) · Inhibitor,inverse,ROR,Cedirogant,ABBV157,RORγt,RAR-related orphan receptor,psoriasis,inhibit,agonist,ABBV 157
Identifiers & Physical Properties
| CAS No. | 2055496-11-0 |
|---|---|
| Molecular formula | C24H20Cl3F3N2O3 |
| Average molar mass | 547.8 g/mol |
| Monoisotopic mass | 546.04916 g/mol |
| SMILES | O=C(O)CC1CCN(C(=O)c2ccc(Cl)c(Cn3ccc4cc(C(F)(F)F)cc(Cl)c43)c2Cl)CC1 |
| InChIKey | MNEOHCYSHVKLIC-UHFFFAOYSA-N |
| PubChem CID | 124123797 |
| ChEMBL | CHEMBL5095174 |
Chemical & Physical Properties
| XLogP | 6.1 |
|---|---|
| Topological polar surface area | 62.5 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 6 |
| Rotatable bonds | 5 |
| Heavy atoms | 35 |
| Formal charge | 0 |
| Complexity | 781 |
| Boiling point | 714.4±60.0 °C(Predicted) |
| Density | 1.52±0.1 g/cm3(Predicted) |
| Storage conditions | Store at -20°C |
| Solubility | DMSO : 250 mg/mL (456.39 mMNeed ultrasonic) |
| Physical state | Solid |
| pKa (acidity coefficient) | 4.66±0.10(Predicted) |
| Color | White to off-white |
| FDA UNII | X6466M4LVP |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302-H315-H319 |
| GHS precautionary statements | P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330 |
Safety & Regulations
| Signal word | Warning |
|---|---|
| GHS pictogram | GHS07 |
| GHS hazard statements | H302-H315-H319 |
| GHS precautionary statements | P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330 |
Applications & Uses
Uses
Cedirogant (ABBV-157) is an orally active RORγt inverse agonist. Cedirogant can be used for psoriasis research[1][2].