7SU

(E)-3-(1-(5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)isoxazole-4-carbonyl)-3-methyl-1H-indol-4-yl)acrylic acid

Created:	2021-08-25
Last modified:	2022-07-13

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1 entries where 7SU is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	0
Bond Count	56
Aromatic Bond Count	21

2D diagram of 7SU

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Chemical Component Summary
Name	(E)-3-(1-(5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)isoxazole-4-carbonyl)-3-methyl-1H-indol-4-yl)acrylic acid
Synonyms	(2E)-3-(1-{[5-(2-Fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazol-4-yl]carbonyl}-3-methyl-1H-indol-4-yl)prop-2-enoic acid
Systematic Name (OpenEye OEToolkits)	(~{E})-3-[1-[[5-(2-fluoranylpropan-2-yl)-3-[2,4,6-tris(chloranyl)phenyl]-1,2-oxazol-4-yl]carbonyl]-3-methyl-indol-4-yl]prop-2-enoic acid
Formula	C₂₅ H₁₈ Cl₃ F N₂ O₄
Molecular Weight	535.779
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cc1cn(C(=O)c2c(onc2c3c(Cl)cc(Cl)cc3Cl)C(C)(C)F)c4cccc(C=CC(O)=O)c14
SMILES	OpenEye OEToolkits	2.0.7	Cc1cn(c2c1c(ccc2)C=CC(=O)O)C(=O)c3c(noc3C(C)(C)F)c4c(cc(cc4Cl)Cl)Cl
Canonical SMILES	CACTVS	3.385	Cc1cn(C(=O)c2c(onc2c3c(Cl)cc(Cl)cc3Cl)C(C)(C)F)c4cccc(\C=C\C(O)=O)c14
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1cn(c2c1c(ccc2)/C=C/C(=O)O)C(=O)c3c(noc3C(C)(C)F)c4c(cc(cc4Cl)Cl)Cl
InChI	InChI	1.03	InChI=1S/C25H18Cl3FN2O4/c1-12-11-31(17-6-4-5-13(19(12)17)7-8-18(32)33)24(34)21-22(30-35-23(21)25(2,3)29)20-15(27)9-14(26)10-16(20)28/h4-11H,1-3H3,(H,32,33)/b8-7+
InChIKey	InChI	1.03	BOOMBLZEOHXPPX-BQYQJAHWSA-N

Drug Info: DrugBank

DrugBank ID	DB18745 ?
Name	Safusidenib
Groups	investigational
Synonyms	(2E)-3-[1-[[5-(1-Fluoro-1-methylethyl)-3-(2,4,6-trichlorophenyl)-4-isoxazolyl]carbonyl]-3-methyl-1H-indol-4-yl]-2-propenoic acid Safusidenib erbumine DS-1001 free acid Safusidenib 2-Propenoic acid, 3-[1-[[5-(1-fluoro-1-methylethyl)-3-(2,4,6-trichlorophenyl)-4-isoxazolyl]carbonyl]-3-methyl-1H-indol-4-yl]-, (2E)- AB-291 free acid
CAS number	1898206-17-1

Related Resource References

Resource Name	Reference
PubChem	130306983
ChEMBL	CHEMBL4651002

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