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DTAG Targeting Ligand 1

CAT: 0013-GTR19240585-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19240585-01Size:50 mg
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Description
This small molecule ligand is designed for constructing PROTACs (Proteolysis Targeting Chimeras) to degrade target proteins. It is widely used in chemical biology and drug discovery research, enabling targeted protein degradation studies in both cellular (in vitro) and animal (in vivo) models.
CAS Number
755039-56-6
Field of Research
Cell Biology, Pharmacology & Drug Discovery, Signal Transduction
Smiles
C (C) [C@H]1N (C=2C (N (C) C1=O) =CN=C (NC3=C (OC) C=C (C (O) =O) C=C3) N2) C4CCCC4
Molecular Formula
C22H27N5O4
Molecular Weight
425.48
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(R)-4-(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-ylamino)-3-methoxybenzoic acid
CAS Number755039-56-6
PubChem CID59989665
IUPAC Name4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid
Molecular FormulaC22H27N5O4
Molecular Weight425.5
XLogP3.4
Topological Polar Surface Area108
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity658
SMILES
CC[C@@H]1C(=O)N(C2=CN=C(N=C2N1C3CCCC3)NC4=C(C=C(C=C4)C(=O)O)OC)C
InChI
InChI=1S/C22H27N5O4/c1-4-16-20(28)26(2)17-12-23-22(25-19(17)27(16)14-7-5-6-8-14)24-15-10-9-13(21(29)30)11-18(15)31-3/h9-12,14,16H,4-8H2,1-3H3,(H,29,30)(H,23,24,25)/t16-/m1/s1
InChIKey
AMLPCXFISSPPBJ-MRXNPFEDSA-N
Chemical Structure
2D Structure
2D structure of (R)-4-(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-ylamino)-3-methoxybenzoic acid
CAS: 755039-56-6
CID: 59989665
Formula: C22H27N5O4
MW: 425.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight425.5
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass425.20630436
Monoisotopic Mass425.20630436
Topological Polar Surface Area108 Ų
Heavy Atom Count31
Formal Charge0
Complexity658
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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