(Last updated December 2025)
Figure . The molecular diagram of Galunisertib.
| REFCODE | DORDUM |
|---|---|
| Formula | C22 H19 N5 O1 |
| Common Name | Galunisertib, TGF-beta antagonist |
| IUPAC Systematic Name | 4-[2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline-6-carboxamide |
| Other Names | LY2157299 |
| CSD Refcodes | DORDUM09, DORDUM, DORDUM01, DORDUM02, DORDUM03, DORDUM04, DORDUM10, DORDUM05, DORDUM06, DORDUM07 |
| Search Identifier | A |
| Scientist | Louise Price |
| Date | 2015-2019 |
| Publication | Bhardwaj RM; McMahon JA; Nyman J; Price LS; Konar S; Oswald IDH; Pulham CR; Price SL; Reutzel-Edens SM, J. Am. Chem. Soc. 2019, 141, (35), 13887-13897. DOI: Open paper (10.1021/jacs.9b06634) |
| Energy model | 2 |
| Study_ID | 10 |
| Programs | Study_ID=20, CrystalOptimizer (2.3), DMACRYS (2.0.8RC1) |
| Location on S Drive | CHEMISTRY_CPOSS\\Galunisertib\\TGFb_CrystalOptimizer |
| Potential Description | CrystalOptimizer PBE1PBE/6-31G(d,p) intramolecular + GDMA2.2(PBE1PBE/6-31G(d,p)) DMA + FIT |
| Intramolecular Description | PBE1PBE/6-31G(d,p) |
| Energy model | 3 |
| Study_ID | 30 |
| Programs | Study_ID=10, DMACRYS (2.0.8) |
| Location on S Drive | CHEMISTRY_CPOSS\\Galunisertib\\TGFb_PCM |
| Potential Description | GDMA2.2(PCMdielectric3(PBE1PBE/6-31G(d,p))) + FIT |
| Intramolecular Description | PCMdielectric=3(PBE1PBE/6-31G(d,p)) |
| Energy model | 4 |
| Study_ID | 11 |
| Programs | Study_ID=10, CrystalOptimizer (2.3), DMACRYS (2.0.8RC1) |
| Location on S Drive | CHEMISTRY_CPOSS\\Galunisertib\\TGFb_WILL |
| Potential Description | CrystalOptimizer PBE1PBE/6-31G(d,p) intramolecular + GDMA2.2(PBE1PBE/6-31G(d,p)) DMA + WILL01 |
| Intramolecular Description | PBE1PBE/6-31G(d,p) |
| Energy model | 1 |
| Study_ID | 20 |
| Programs | Flexible CrystalPredictor (1.6), Dmaflex-Quick, DMACRYS (2.0.8RC1) |
| Location on S Drive | CHEMISTRY_CPOSS\\Galunisertib\\TGFb_CrystalPredictor |
| Potential Description | CrystalPredictor / DMAflex-Q with 3 torsional degrees of freedom + rotated multipoles from PBE1PBE/6-31+G(d) + FIT (3 separate search regions) |
| Intramolecular Description | HF/6-31G(d,p) |
Figure . Crystal energy landscape of Galunisertib from previous work.
Table . Crystallographic information for CSD entries for Galunisertib. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| DORDUM | P-1 | 1.0 | 8.2116 | 11.5104 | 11.8746 | 102.001 | 105.36800 | 102.349 | 1.2091 | II |
| DORDUM01 | P-1 | 1.0 | 7.7119 | 8.91110 | 14.617 | 81.906 | 78.799 | 75.258 | 1.2934 | III |
| DORDUM02 | P21/n | 2.0 | 18.9981 | 9.85320 | 21.8829 | 90.0 | 113.21900 | 90.0 | 1.3036 | IV |
| DORDUM03 | P21/c | 1.0 | 8.2599 | 19.6072 | 12.6913 | 90.0 | 116.545 | 90.0 | 1.3344 | V |
| DORDUM04 | P21/n | 1.0 | 10.727 | 14.4711 | 12.705 | 90.0 | 107.11200 | 90.0 | 1.3017 | VI |
| DORDUM05 | P-1 | 1.0 | 8.55370 | 11.3718 | 11.5674 | 65.784 | 105.495 | 77.315 | 1.3380 | VIII |
| DORDUM06 | P21/c | 1.0 | 11.3011 | 20.8473 | 8.10637 | 90.0 | 98.879 | 90.0 | 1.3003 | IX |
| DORDUM07 | C2/c | 1.0 | 27.938 | 8.0817 | 22.004 | 90.0 | 133.55 | 90.0 | 1.3628 | X |
| DORDUM08 | C2/c | 1.0 | 27.654 | 8.108 | 21.934 | 90.0 | 133.41 | 90.0 | 1.3735 | X |
| DORDUM09 | P21/n | 1.0 | 19.4305 | 11.3245 | 9.1511 | 90.0 | 95.302 | 90.0 | 1.2238 | I |
| DORDUM10 | P-1 | 2.0 | 8.134 | 12.6200 | 18.059 | 86.707000 | 100.09400 | 83.303 | 1.3580 | VII |
Table . Experimental information for CSD entries for Galunisertib.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| DORDUM | P-1 | 15.06 | 100 K | 2019 | 10.1021/jacs.9b06634 |
| DORDUM01 | P-1 | 5.98 | 100 K | 2019 | 10.1021/jacs.9b06634 |
| DORDUM02 | P21/n | 4.16 | 100 K | 2019 | 10.1021/jacs.9b06634 |
| DORDUM03 | P21/c | 3.58 | 298 K | 2019 | 10.1021/jacs.9b06634 |
| DORDUM04 | P21/n | 5.21 | 100 K | 2019 | 10.1021/jacs.9b06634 |
| DORDUM05 | P-1 | 3.0 | 298 K | 2019 | 10.1021/jacs.9b06634 |
| DORDUM06 | P21/c | 3.86 | 298 K | 2019 | 10.1021/jacs.9b06634 |
| DORDUM07 | C2/c | 6.810 | 100 K | 2019 | 10.1021/jacs.9b06634 |
| DORDUM08 | C2/c | 11.57 | 293 K | 2019 | 10.1021/jacs.9b06634 |
| DORDUM09 | P21/n | 9.8 | 298 K | 2019 | 10.1021/jacs.9b06634 |
| DORDUM10 | P-1 | 4.86 | 298 K | 2019 | 10.1021/jacs.9b06634 |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.