Bioactive Compound Details
| BioID | bio3008 |
|---|---|
| Name | ORFORGLIPRON CALCIUM |
| ChEMBL ID | CHEMBL5314577 |
| Molecular Formula | C96H94CaF4N20O10 |
| Molecular Weight | 1804.01 |
| Molecular Weight (Monoisotopic) | 882.3777 |
| Type | Small molecule |
| Max Phase | Phase 1 |
| Target ID | Tar12 |
| Target Name | Toll-like receptor 9 (TLR9) |
| Synonyms | ORFORGLIPRON CALCIUM|ORFORGLIPRON HEMICALCIUM |
| Smiles | Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)[C@H](C)N(C(=O)c2cc4cc([C@H]5CCOC(C)(C)C5)ccc4n2[C@@]2(c4noc(=O)[n-]4)C[C@@H]2C)CC3)cc(C)c1F.Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)[C@H](C)N(C(=O)c2cc4cc([C@H]5CCOC(C)(C)C5)ccc4n2[C@@]2(c4noc(=O)[n-]4)C[C@@H]2C)CC3)cc(C)c1F.[Ca+2] |
| Inchi | InChI=1S/2C48H48F2N10O5.Ca/c2*1-25-18-32(19-26(2)40(25)49)60-42(58-16-15-57(46(58)63)37-11-10-36-33(41(37)50)24-51-55(36)7)39-28(4)56(14-12-34(39)53-60)43(61)38-21-31-20-29(30-13-17-64-47(5,6)23-30)8-9-35(31)59(38)48(22-27(48)3)44-52-45(62)65-54-44;/h2*8-11,15-16,18-21,24,27-28,30H,12-14,17,22-23H2,1-7H3,(H,52,54,62);/q;;+2/p-2/t2*27-,28-,30-,48-;/m00./s1 |
| Inchi Key | QBDWQKSMTIYJPN-IDSDWNPTSA-L |
| Molecular Species | ACID |
| Targets | None |
| Bioactivities | None |
| Np Likeness Score | -0.76 |
| Records Key | ['ORFORGLIPRON CALCIUM'] |
| Records Name | ['ORFORGLIPRON CALCIUM'] |
| Withdrawn Flag | False |
| Orphan | 0 |
Molecular Structure
