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PROTAC BET-binding moiety 2

CAT: 0804-HY-43723-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-43723-01Size:5 mg
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Description
PROTAC BET-binding moiety 2 is an inhibitor of BET bromodomain[1].
CAS Number
916493-82-8
UNSPSC
12352005
Hazard Statement
H315, H319, H335
Target
Ligands for Target Protein for PROTAC
Type
Reference compound
Related Pathways
PROTAC
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/PROTAC_BET-binding_moiety_2.html
Purity
99.77
Solubility
DMSO : 42.86 mg/mL (ultrasonic)
Smiles
CC1=C(C(O)=O)SC2=C1C(C3=CC=C(Cl)C=C3)=N[C@@H](CC(OC)=O)C4=NN=C(C)N24
Molecular Formula
C20H17ClN4O4S
Molecular Weight
444.89
Precautions
H315, H319, H335
References & Citations
[1]James E. Bradner, et al. Bivalent bromodomain inhibtors and uses thereof. WO2017091673A2.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetraazatricyclo(8.3.0.0,2,6)trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid
CAS Number916493-82-8
PubChem CID67446188
IUPAC Name(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid
Molecular FormulaC20H17ClN4O4S
Molecular Weight444.9
XLogP3.3
Topological Polar Surface Area135
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity717
SMILES
CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)OC)C4=CC=C(C=C4)Cl)C(=O)O
InChI
InChI=1S/C20H17ClN4O4S/c1-9-15-16(11-4-6-12(21)7-5-11)22-13(8-14(26)29-3)18-24-23-10(2)25(18)19(15)30-17(9)20(27)28/h4-7,13H,8H2,1-3H3,(H,27,28)/t13-/m0/s1
InChIKey
LZXZWZXAVDJSIL-ZDUSSCGKSA-N
Chemical Structure
2D Structure
2D structure of (9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetraazatricyclo(8.3.0.0,2,6)trideca-2(6),4,7,10,12-pentaene-4-carboxylic acid
CAS: 916493-82-8
CID: 67446188
Formula: C20H17ClN4O4S
MW: 444.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight444.9
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass444.0659039
Monoisotopic Mass444.0659039
Topological Polar Surface Area135 Ų
Heavy Atom Count30
Formal Charge0
Complexity717
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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Alternative Products

CatalogName
T12558-01PROTAC BET-binding moiety 2
MBS5753729-01PROTAC BET-binding moiety 1
A20112-50PROTAC BET-binding moiety 1 50mg
A20112-10PROTAC BET-binding moiety 1 10mg
A20655-100PROTAC BET-binding moiety 2 100mg
A20655-5PROTAC BET-binding moiety 2 5mg
A20112-5PROTAC BET-binding moiety 1 5mg
A20112-100PROTAC BET-binding moiety 1 100mg
A20655-50PROTAC BET-binding moiety 2 50mg
A20655-10PROTAC BET-binding moiety 2 10mg

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