PROTAC ERRa ligand 1

CAT: 0127-BUP12505-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP12505-01Size:5 mg

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CAS Number

1264754-13-3

Purity

=98%

Smiles

O(C1=C(C(F)(F)F)C=C(C#N)C=C1)C2=C(OC)C=C(/C=C\3/C(=O)NC(=O)S3)C=C2

Chemical Information

4-(4-((2,4-Dioxothiazolidin-5-ylidene)methyl)-2-methoxyphenoxy)-3-(trifluoromethyl)benzonitrile

CAS Number	1264754-13-3
PubChem CID	46916268
IUPAC Name	4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
Molecular Formula	C19H11F3N2O4S
Molecular Weight	420.4
XLogP	4.3
Topological Polar Surface Area	114
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Heavy Atom Count	29
Formal Charge	0
Complexity	733

SMILES

COC1=C(C=CC(=C1)/C=C\2/C(=O)NC(=O)S2)OC3=C(C=C(C=C3)C#N)C(F)(F)F

InChI

InChI=1S/C19H11F3N2O4S/c1-27-15-7-10(8-16-17(25)24-18(26)29-16)2-5-14(15)28-13-4-3-11(9-23)6-12(13)19(20,21)22/h2-8H,1H3,(H,24,25,26)/b16-8-

InChIKey

OBBIOCQFTMNSJI-PXNMLYILSA-N

Chemical Structure

2D Structure

CAS: 1264754-13-3

CID: 46916268

Formula: C19H11F3N2O4S

MW: 420.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	420.4
XLogP3	4.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Exact Mass	420.03916250
Monoisotopic Mass	420.03916250
Topological Polar Surface Area	114 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	733
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
BUP08776-01	PROTAC ERRa ligand 2
BI12228-01	ERRa Ligand-Linker Conjugates 1
BUP04747-01	PROTAC BRD4 ligand-1
BUP11447-01	SMARCA-BD ligand 1 for Protac
BUP04932-01	SMARCA-BD ligand 1 for Protac dihydrochloride
BUP16214-01	ERRa antagonist-1
BUP21447-01	ERRa antagonist-2
BUP21150-01	PROTAC IRAK4 degrader-1
BUP21143-01	PROTAC CDK9 Degrader-1
BUP16301-01	PROTAC Mcl1 degrader-1

Catalog	Name
T10734-01	CDK ligand for PROTAC
M11915-01	PROTAC-VHL-ligand
HY-175242	PROTAC BRD4 ligand-4
HY-162876	PROTAC BRD4 ligand-3
HY-126351-01	PROTAC ERRα ligand 2
T89359-01	PROTAC CRBN ligand-3
T10734L-01	CDK ligand for PROTAC hydrochloride
T81378-01	PROTAC IRAK4 ligand-3
T77928-01	PROTAC PTK6 ligand-1
T15191-01	PROTAC ERRα ligand 1