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TAF1 ligand 1

CAT: 0931-T210768-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T210768-01Size:10 mg
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CAS Number
1926986-25-5
Target
Ligands for Target Protein for PROTAC, Epigenetic Reader Domain
Related Pathways
PROTAC, Chromatin/Epigenetic
Bioactivity
TAF1 ligand 1 is a TAF1 ligand. It can serve as a ligand for target proteins (Ligands for Target Protein for PROTAC) in the synthesis of PROTACs targeting TAF1, such as ZS3-046.
Smiles
O=C(C=1C=C2N=CNC2=C(C1)C3=CN(C(=O)C=4NC=CC34)CCC=C)N5CCOCC5
Molecular Formula
C23H23N5O3
Molecular Weight
417.46
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 121335218
CAS Number1926986-25-5
PubChem CID121335218
IUPAC Name6-but-3-enyl-4-[6-(morpholine-4-carbonyl)-1H-benzimidazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one
Molecular FormulaC23H23N5O3
Molecular Weight417.5
XLogP1.6
Topological Polar Surface Area94.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity749
SMILES
C=CCCN1C=C(C2=C(C1=O)NC=C2)C3=C4C(=CC(=C3)C(=O)N5CCOCC5)NC=N4
InChI
InChI=1S/C23H23N5O3/c1-2-3-6-28-13-18(16-4-5-24-21(16)23(28)30)17-11-15(12-19-20(17)26-14-25-19)22(29)27-7-9-31-10-8-27/h2,4-5,11-14,24H,1,3,6-10H2,(H,25,26)
InChIKey
RLNJZBANHSVNDS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 121335218
CAS: 1926986-25-5
CID: 121335218
Formula: C23H23N5O3
MW: 417.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight417.5
XLogP31.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass417.18008961
Monoisotopic Mass417.18008961
Topological Polar Surface Area94.3 Ų
Heavy Atom Count31
Formal Charge0
Complexity749
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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