Structure details of probe PF-05105679 and control PF-05257137
| PF-05105679 | PF-05257137 | |
|---|---|---|
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| IUPAC name | 3-((((2-aza-bicyclo[4.4.0]deca-1(6),2,4,7,9-pentaen-4-yl)-formyl)-(1-(4-fluoro-phenyl)-ethyl)-amino)-methyl)-benzoic acid | 5-((((2-aza-bicyclo[4.4.0]deca-1,3,5,7,9-pentaen-4-yl)-formyl)-(1-(4-fluoro-phenyl)-ethyl)-amino)-methyl)-2-chloro-benzoic acid |
| Molecular weight | 428.45 g/mol | 462.91 g/mol |
| SMILES | C[C@H](c1ccc(cc1)F)N(Cc1cccc(c1)C(O)=O)C(c1cc2ccccc2nc1)=O | C[C@H](c1ccc(cc1)F)N(Cc1ccc(c(c1)C(O)=O)[Cl])C(c1cc2ccccc2nc1)=O |
| InChi | InChI=1S/C26H21FN2O3/c1-17(19-9-11-23(27)12-10-19)29(16-18-5-4-7-21(13-18)26(31)32)25(30)22-14-20-6-2-3-8-24(20)28-15-22/h2-15,17H,16H2,1H3,(H,31,32)/t17-/m0/s1 | InChI=1S/C26H20ClFN2O3/c1-16(18-7-9-21(28)10-8-18)30(15-17-6-11-23(27)22(12-17)26(32)33)25(31)20-13-19-4-2-3-5-24(19)29-14-20/h2-14,16H,15H2,1H3,(H,32,33)/t16-/m1/s1 |
| InChi key | BXNMZRPTQFVRFA-KRWDZBQOSA-N | KDAYMLCFQCRZOT-MRXNPFEDSA-N |
| Molecular formular | C26H21FN2O3 | C26H20ClFN2O3 |
| Number of chiral centres | 1 | 1 |
| Number of rotational bonds | 7 | 7 |
| Number of hydrogen bond acceptors | 6 | 6 |
| Number of hydrogen bond donors | 1 | 1 |