Chemistry:Enbezotinib

Enbezotinib
Identifiers
	IUPAC name (15aR,18aS,5S)-35-fluoro-5-methyl-15a,17,18,18a-tetrahydro-16H-4-oxa-7-aza-1(5,3)-cyclopenta[b]pyrazolo[1',5':1,2]pyrimido[4,5-e][1,4]oxazina-3(3,2)-pyridinacyclooctaphan-8-one;
CAS Number	2359649-81-1 [UNII] 2359650-19-2;
PubChem CID	146662764;
Chemical and physical data
Formula	C21H21FN6O3
Molar mass	424.436 g·mol−1
3D model (JSmol)	Interactive image;
	SMILES C[C@H]1CNC(=O)C2=C3N=C4C(=CN3N=C2)O[C@H]5CCC[C@H]5N4CC6=C(O1)N=CC(=C6)F;
	InChI InChI=1S/C21H21FN6O3/c1-11-6-23-20(29)14-8-25-28-10-17-19(26-18(14)28)27(15-3-2-4-16(15)31-17)9-12-5-13(22)7-24-21(12)30-11/h5,7-8,10-11,15-16H,2-4,6,9H2,1H3,(H,23,29)/t11-,15+,16-/m0/s1; Key:BYYQDEOVMILBQT-XZJROXQQSA-N;

Short description: Chemical compound

Enbezotinib (TPX-0046) is an experimental anticancer medication which acts as a RET inhibitor, as well as an inhibitor of SRC kinase.^[1]^[2]

References

↑ "The return of RET GateKeeper mutations? an in-silico exploratory analysis of potential resistance mechanisms to novel RET macrocyclic inhibitor TPX-0046". Investigational New Drugs 40 (5): 1133–1136. October 2022. doi:10.1007/s10637-022-01259-x. PMID 35612671.
↑ "Precious Gene: The Application of RET-Altered Inhibitors". Molecules (Basel, Switzerland) 27 (24): 8839. December 2022. doi:10.3390/molecules27248839. PMID 36557971.

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Identifiers

IUPAC name (1^5aR,1^8aS,5S)-3⁵-fluoro-5-methyl-1^5a,1⁷,1⁸,1^8a-tetrahydro-1⁶H-4-oxa-7-aza-1(5,3)-cyclopenta[b]pyrazolo[1',5':1,2]pyrimido[4,5-e][1,4]oxazina-3(3,2)-pyridinacyclooctaphan-8-one
CAS Number	2359649-81-1^Y[UNII] 2359650-19-2
PubChem CID	146662764
Chemical and physical data
Formula	C₂₁H₂₁FN₆O₃
Molar mass	424.436 g·mol⁻¹
3D model (JSmol)	Interactive image
SMILES C[C@H]1CNC(=O)C2=C3N=C4C(=CN3N=C2)O[C@H]5CCC[C@H]5N4CC6=C(O1)N=CC(=C6)F
InChI InChI=1S/C21H21FN6O3/c1-11-6-23-20(29)14-8-25-28-10-17-19(26-18(14)28)27(15-3-2-4-16(15)31-17)9-12-5-13(22)7-24-21(12)30-11/h5,7-8,10-11,15-16H,2-4,6,9H2,1H3,(H,23,29)/t11-,15+,16-/m0/s1 Key:BYYQDEOVMILBQT-XZJROXQQSA-N