Information
CCG-222740 CCG-222740 is a Rho/MRTF pathway inhibitor. CCG-222740 decreases the activation of stellate cells in vitro and in vivo, by reducing the levels of alpha smooth muscle actin(α-SMA) expression.
Targets
Rho ; α-SMA
In vitro
CCG-222740 increases the protein levels of p27 and decreased cyclin D1. CCG-222740 treatment decreased cell viability of CAFs, with an IC50 of~10 μM, as measured by the MTT assay. In pancreatic cancer, CAFs are one of the main producers of matrix proteins, including several collagen isoforms. The Rho/MRTF pathway inhibitor CCG-222740 decreases the levels of collagens I, 2a and IV, as well as α-SMA in the CAFsIn cancer cells. CCG-222740 treatment leads to the exclusion of MRTF from the nucleus. .
In vivo
CCG-222740 significantly reduces α-SMA levels in the pancreas of caerulein- stimulated KC mice.
Cell Research(from reference)
Cell lines：Cancer associated fibroblasts (CAFs)
Concentrations：10 μM and 20 μM
Incubation Time：72 hours
| ALogP | 3.99 |
|---|---|
| hba_count | 3 |
| HBD Count | 1 |
| Rotatable Bond | 4 |
| Canonical Smiles | C1C(CN(CC1(F)F)C(=O)C2=CC=CC(=C2)C3=CC=CO3)C(=O)NC4=CC=C(C=C4)Cl |
|---|---|
| IUPAC Name | N-(4-chlorophenyl)-5,5-difluoro-1-[3-(furan-2-yl)benzoyl]piperidine-3-carboxamide |
| InChIKey | PMTPYUTZAJWGPE-UHFFFAOYSA-N |
| INCHI | 1S/C23H19ClF2N2O3/c24-18-6-8-19(9-7-18)27-21(29)17-12-23(25,26)14-28(13-17)22(30)16-4-1-3-15(11-16)20-5-2-10-31-20/h1-11,17H,12-14H2,(H,27,29) |
| Isomeric SMILES | C1C(CN(CC1(F)F)C(=O)C2=CC=CC(=C2)C3=CC=CO3)C(=O)NC4=CC=C(C=C4)Cl |
| Molecular Weight | 444.86 |
| Reaxy-Rn | 29485689 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29485689&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoyl derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1-benzoylpiperidines |
| Alternative Parents | N-benzoylpiperidines Piperidinecarboxamides Benzamides Anilides N-arylamides Chlorobenzenes Aryl chlorides Tertiary carboxylic acid amides Heteroaromatic compounds Furans Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 1-benzoylpiperidine - N-benzoylpiperidine - Anilide - Piperidinecarboxamide - 3-piperidinecarboxamide - N-acyl-piperidine - Benzoic acid or derivatives - Benzamide - N-arylamide - Halobenzene - Chlorobenzene - Piperidine - Aryl halide - Aryl chloride - Heteroaromatic compound - Tertiary carboxylic acid amide - Furan - Secondary carboxylic acid amide - Carboxamide group - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1-benzoylpiperidines. These are compounds containing a piperidine ring substituted at the 1-position with a benzoyl group. |
| External Descriptors | Not available |
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| DMSO(mg / mL) Max Solubility | 89 |
|---|---|
| DMSO(mM) Max Solubility | 200.062941150025 |
| Water(mg / mL) Max Solubility | ＜1 |
| Molecular Weight | 444.900 g/mol |
| XLogP3 | 4.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Exact Mass | 444.105 Da |
| Monoisotopic Mass | 444.105 Da |
| Topological Polar Surface Area | 62.600 Ų |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Complexity | 657.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
