| CAS Number | 870998-13-3 |
| Catalog Number | AG01EQF0(AGN-PC-0VAOMI) |
| Chemical Name | CXCR3 Antagonist 6c |
| IUPAC Name | 4-[2-[(3-chlorobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide |
| InChI | InChI=1S/C30H32Cl3N5O3/c1-2-34-30(41)38-14-4-13-37(15-16-38)27-10-8-22(18-26(27)36-29(40)21-5-3-6-23(31)17-21)28(39)35-12-11-20-7-9-24(32)19-25(20)33/h3,5-10,17-19H,2,4,11-16H2,1H3,(H,34,41)(H,35,39)(H,36,40) |
| InChI Key | VPDHCRDNIQTCFU-UHFFFAOYSA-N |
| MDL Number | MFCD22123246 |
| Molecular Formula | C30H32Cl3N5O3 |
| Molecular Weight | 616.9658 |
| SMILES | ClC1=CC=CC(C(NC2=CC(C(NCCC3=C(Cl)C=C(Cl)C=C3)=O)=CC=C2N4CCCN(C(NCC)=O)CC4)=O)=C1 |
| Synonyms | CHEMBL199839,
Compound 6c,
CXCR3 Antagonist 6c,
SCHEMBL4589259,
BDBM50175173,
ZINC28566064,
NCGC00386643-01,
870998-13-3,
4-(2-(3-chlorobenzamido)-4-(2,4-dichlorophenethylcarbamoyl)phenyl)-N-ethyl-1,4-diazepane-1-carboxamide,
4-(4-((2,4-dichlorophenethyl)carbamoyl)-2-(3-chlorobenzamido)phenyl)-N-ethyl-1,4-diazepane-1-carboxamide,
CID11296495,
CID 11296495,
4-(2-[(3-Chlorobenzoyl)amino]-4-{[2-(2,4-dichlorophenyl)ethy,
|
| Complexity | 882 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 615.157g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 41 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 616.968g/mol |
| Monoisotopic Mass | 615.157g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 93.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number