Crystallography Open Database

Information card for entry 1561377

Preview

Coordinates	1561377.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Compound 6
Chemical name	Compound 6
Formula	C23 H28 F N5 O2
Calculated formula	C23 H28 F N5 O2
SMILES	c1(cc2c(=O)n(cnc2cc1)C)Nc1c(cc(c(c1)NC(=O)NCCC(C)(C)C)F)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	9.8391 ± 0.0005 Å
b	11.1859 ± 0.0006 Å
c	11.8823 ± 0.0007 Å
α	72.632 ± 0.003°
β	89.776 ± 0.004°
γ	64.843 ± 0.003°
Cell volume	1118.23 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1086
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1125
Weighted residual factors for all reflections included in the refinement	0.1375
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
263458 (current)	2021-03-31	cif/ Adding structures of 1561377 via cif-deposit CGI script.	1561377.cif