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DCAF1 ligand 1

CAT: 0804-HY-169152Size: 1 EachDry Ice: NoHazardous: No
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Description
DCAF1 ligand 1 (compound I-653) is the ligand for target protein for PROTAC BRD4-DCAF1 degrader-1 which has a DC50 of 10~100 nM[1].
CAS Number
3036941-01-9
UNSPSC
12352005
Target
Ligands for Target Protein for PROTAC
Type
Reference compound
Related Pathways
PROTAC
Applications
Cancer-programmed cell death
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/dcaf1-ligand-1.html
Smiles
O=C(C1=CC=CC=C1)C2=C(C3=C(C(F)=CC=C3F)C)C(C(N[C@H](C4=CC(Cl)=CC=C4)CC(N)=O)=O)=CN2
Molecular Formula
C28H22ClF2N3O3
Molecular Weight
521.94
References & Citations
[1]Lewis Dale Pennington, et al. Protein degraders and uses thereof. WO2024092009A1. 2024-05-02.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

DCAF1 ligand 1
CAS Number3036941-01-9
PubChem CID172652597
IUPAC NameN-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-benzoyl-4-(3,6-difluoro-2-methylphenyl)-1H-pyrrole-3-carboxamide
Molecular FormulaC28H22ClF2N3O3
Molecular Weight521.9
XLogP4.9
Topological Polar Surface Area105
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count37
Formal Charge0
Complexity826
SMILES
CC1=C(C=CC(=C1C2=C(NC=C2C(=O)N[C@@H](CC(=O)N)C3=CC(=CC=C3)Cl)C(=O)C4=CC=CC=C4)F)F
InChI
InChI=1S/C28H22ClF2N3O3/c1-15-20(30)10-11-21(31)24(15)25-19(14-33-26(25)27(36)16-6-3-2-4-7-16)28(37)34-22(13-23(32)35)17-8-5-9-18(29)12-17/h2-12,14,22,33H,13H2,1H3,(H2,32,35)(H,34,37)/t22-/m0/s1
InChIKey
VTWQYICOQRYJJG-QFIPXVFZSA-N
Chemical Structure
2D Structure
2D structure of DCAF1 ligand 1
CAS: 3036941-01-9
CID: 172652597
Formula: C28H22ClF2N3O3
MW: 521.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight521.9
XLogP34.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass521.1317756
Monoisotopic Mass521.1317756
Topological Polar Surface Area105 Ų
Heavy Atom Count37
Formal Charge0
Complexity826
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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