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MV-1-NH-Me

CAT: 0804-HY-111853Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-111853Size:1 Each
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Description
MV-1-NH-Me, the MV-1 based IAP ligand, binds to ABL inhibitor via a linker to form SNIPER[1].
CAS Number
2095244-62-3
Product Name Alternative
PROTAC IAP binding moiety 2
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
Ligands for E3 Ligase
Type
Reference compound
Related Pathways
PROTAC
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/protac-iap-binding-moiety-2.html
Solubility
10 mM in DMSO
Smiles
CNC([C@H](C(C1=CC=CC=C1)C2=CC=CC=C2)NC([C@H]3N(C([C@@H](NC([C@H](C)NC)=O)C4CCCCC4)=O)CCC3)=O)=O
Molecular Formula
C33H45N5O4
Molecular Weight
575.74
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
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
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
IAP

Chemical Information

MV-1-NH-Me
CAS Number2095244-62-3
PubChem CID155885774
IUPAC Name1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[1-(methylamino)-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide
Molecular FormulaC33H45N5O4
Molecular Weight575.7
XLogP4.1
Topological Polar Surface Area120
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Heavy Atom Count42
Formal Charge0
Complexity892
SMILES
CC(C(=O)NC(C1CCCCC1)C(=O)N2CCCC2C(=O)NC(C(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)NC)NC
InChI
InChI=1S/C33H45N5O4/c1-22(34-2)30(39)36-28(25-18-11-6-12-19-25)33(42)38-21-13-20-26(38)31(40)37-29(32(41)35-3)27(23-14-7-4-8-15-23)24-16-9-5-10-17-24/h4-5,7-10,14-17,22,25-29,34H,6,11-13,18-21H2,1-3H3,(H,35,41)(H,36,39)(H,37,40)
InChIKey
FWVBKWFGQNQMDR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of MV-1-NH-Me
CAS: 2095244-62-3
CID: 155885774
Formula: C33H45N5O4
MW: 575.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight575.7
XLogP34.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Exact Mass575.34715493
Monoisotopic Mass575.34715493
Topological Polar Surface Area120 Ų
Heavy Atom Count42
Formal Charge0
Complexity892
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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