For research use only. Not for therapeutic Use.
CXCR7 modulator 1 (compound 25) is a potent and orally bioavailable peptoid hybrid CXCR7 modulator, with a Ki of 9 nM[1].
| Catalog Number | I019123 |
| CAS Number | 2231812-31-8 |
| Synonyms | (3S,6S,9R,12S,18R)-9-benzyl-16-[3-(2,4-difluorophenyl)propyl]-6-(2,2-dimethylpropyl)-12-(phenylmethoxymethyl)-3-(1,3-thiazol-4-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone |
| Molecular Formula | C48H57F2N7O7S |
| Purity | ≥95% |
| InChI | InChI=1S/C48H57F2N7O7S/c1-48(2,3)25-39-44(60)54-38(24-35-29-65-30-51-35)46(62)57-21-11-17-41(57)47(63)56(20-10-16-33-18-19-34(49)23-36(33)50)26-42(58)52-40(28-64-27-32-14-8-5-9-15-32)45(61)53-37(43(59)55-39)22-31-12-6-4-7-13-31/h4-9,12-15,18-19,23,29-30,37-41H,10-11,16-17,20-22,24-28H2,1-3H3,(H,52,58)(H,53,61)(H,54,60)(H,55,59)/t37-,38+,39+,40+,41-/m1/s1 |
| InChIKey | ONBLFYRZNQPUFU-UNWHFORBSA-N |
| SMILES | CC(C)(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)NC(C(=O)NC(C(=O)N1)CC3=CC=CC=C3)COCC4=CC=CC=C4)CCCC5=C(C=C(C=C5)F)F)CC6=CSC=N6 |
| Reference | [1]. Boehm M, et al. Discovery of Potent and Orally Bioavailable Macrocyclic Peptide-Peptoid Hybrid CXCR7 Modulators. J Med Chem. 2017 Dec 14;60(23):9653-9663. |
