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Dasatinib carbaldehyde

CAT: 0804-HY-111857-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-111857-01Size:5 mg
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Description
Dasatinib carbaldehyde (BMS-354825 carbaldehyde), the Dasatinib (ABL inhibitor) based moiety, binds to IAP ligand via a linker to form SNIPER [1].
CAS Number
2112837-79-1
Product Name Alternative
BMS-354825 carbaldehyde; PROTAC ABL binding moiety 4
UNSPSC
12352005
Hazard Statement
H302, H312, H332
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-abl-binding-moiety-4.html
Purity
99.74
Solubility
DMSO : 33.33 mg/mL (ultrasonic)
Smiles
CC1=C(NC(C2=CN=C(NC3=CC(N4CCN(C=O)CC4)=NC(C)=N3)S2)=O)C(Cl)=CC=C1
Molecular Formula
C21H22ClN7O2S
Molecular Weight
471.96
Precautions
H302, H312, H332
References & Citations
[1]Shibata N, et al. Development of protein degradation inducers of oncogenic BCR-ABL protein by conjugation of ABL kinase inhibitors and IAP ligands. Cancer Sci. 2017 Aug;108 (8) :1657-1666.
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

Dasatinib carbaldehyde
CAS Number2112837-79-1
PubChem CID138377562
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
Molecular FormulaC21H22ClN7O2S
Molecular Weight472.0
XLogP3.7
Topological Polar Surface Area132
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count32
Formal Charge0
Complexity654
SMILES
CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)C=O
InChI
InChI=1S/C21H22ClN7O2S/c1-13-4-3-5-15(22)19(13)27-20(31)16-11-23-21(32-16)26-17-10-18(25-14(2)24-17)29-8-6-28(12-30)7-9-29/h3-5,10-12H,6-9H2,1-2H3,(H,27,31)(H,23,24,25,26)
InChIKey
BKDGDNUWAYNWBA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dasatinib carbaldehyde
CAS: 2112837-79-1
CID: 138377562
Formula: C21H22ClN7O2S
MW: 472.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight472.0
XLogP33.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass471.1244218
Monoisotopic Mass471.1244218
Topological Polar Surface Area132 Ų
Heavy Atom Count32
Formal Charge0
Complexity654
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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