Crystallography Open Database

Information card for entry 1561376

Preview

Coordinates	1561376.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Compound 7
Chemical name	Compound 7
Formula	C23 H27 F2 N5 O2
Calculated formula	C23 H27 F2 N5 O2
SMILES	c1(c(c2c(=O)n(cnc2cc1)C)F)Nc1cc(c(cc1C)F)NC(=O)NCCC(C)(C)C
Title of publication	Targeting KRAS Mutant Cancers via Combination Treatment: Discovery of a 5-Fluoro-4-(3<i>H</i>)-quinazolinone Aryl Urea pan-RAF Kinase Inhibitor.
Authors of publication	Huestis, Malcolm P.; Dela Cruz, Darlene; DiPasquale, Antonio G.; Durk, Matthew R.; Eigenbrot, Charles; Gibbons, Paul; Gobbi, Alberto; Hunsaker, Thomas L.; La, Hank; Leung, Dennis H.; Liu, Wendy; Malek, Shiva; Merchant, Mark; Moffat, John G.; Muli, Christine S.; Orr, Christine J.; Parr, Brendan T.; Shanahan, Frances; Sneeringer, Christopher J.; Wang, Weiru; Yen, Ivana; Yin, Jianping; Siu, Michael; Rudolph, Joachim
Journal of publication	Journal of medicinal chemistry
Year of publication	2021
a	36.459 ± 0.004 Å
b	8.6753 ± 0.0008 Å
c	13.8617 ± 0.001 Å
α	90°
β	98.333 ± 0.007°
γ	90°
Cell volume	4338.1 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1733
Residual factor for significantly intense reflections	0.1629
Weighted residual factors for significantly intense reflections	0.3854
Weighted residual factors for all reflections included in the refinement	0.3938
Goodness-of-fit parameter for all reflections included in the refinement	1.091
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
263457 (current)	2021-03-31	cif/ Adding structures of 1561376 via cif-deposit CGI script.	1561376.cif