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A 410099.1, amine-Boc

CAT: 0804-HY-136269ASize: 1 EachDry Ice: NoHazardous: No
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Description
A 410099.1, amine-Bocis a functionalized IAP ligand and can be used for the synthesis of PROTACs, such as PROTACs targeting BTK (PROTACs 4 and 5) [1].
CAS Number
1613552-03-6
UNSPSC
12352005
Hazard Statement
H315-H319-H335
Target
E3 Ligase Ligand-Linker Conjugates
Type
Reference compound
Related Pathways
PROTAC
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/a-410099-1-amine-boc.html
Solubility
10 mM in DMSO
Smiles
O=C(N(C[C@H]1N)[C@@H](C1)C(N[C@H]2C3=CC=CC=C3CCC2)=O)[C@H](C4CCCCC4)NC([C@H](C)N(C)C(OC(C)(C)C)=O)=O
Molecular Formula
C32H49N5O5
Molecular Weight
583.76
Precautions
P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P362-P403+P233-P405-P501
References & Citations
[1]Christopher P Tinworth, et al. PROTAC-Mediated Degradation of Bruton's Tyrosine Kinase Is Inhibited by Covalent Binding. ACS Chem Biol.2019 Mar 15;14 (3) :342-347
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
CIAP1

Chemical Information

A 410099.1, amine-Boc
CAS Number1613552-03-6
PubChem CID90221030
IUPAC Nametert-butyl N-[(2S)-1-[[(1S)-2-[(2S,4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
Molecular FormulaC32H49N5O5
Molecular Weight583.8
XLogP3.7
Topological Polar Surface Area134
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count42
Formal Charge0
Complexity977
SMILES
C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H](C[C@H]2C(=O)N[C@@H]3CCCC4=CC=CC=C34)N)N(C)C(=O)OC(C)(C)C
InChI
InChI=1S/C32H49N5O5/c1-20(36(5)31(41)42-32(2,3)4)28(38)35-27(22-13-7-6-8-14-22)30(40)37-19-23(33)18-26(37)29(39)34-25-17-11-15-21-12-9-10-16-24(21)25/h9-10,12,16,20,22-23,25-27H,6-8,11,13-15,17-19,33H2,1-5H3,(H,34,39)(H,35,38)/t20-,23-,25+,26-,27-/m0/s1
InChIKey
MQXRDFRHLFKZNZ-JKGXFXTOSA-N
Chemical Structure
2D Structure
2D structure of A 410099.1, amine-Boc
CAS: 1613552-03-6
CID: 90221030
Formula: C32H49N5O5
MW: 583.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight583.8
XLogP33.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass583.37336968
Monoisotopic Mass583.37336968
Topological Polar Surface Area134 Ų
Heavy Atom Count42
Formal Charge0
Complexity977
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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