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VU0661013

CAT: 0804-HY-112859-05Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-112859-05Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
VU661013 is a potent and selective MCL-1 inhibitor.
CAS Number
2131184-57-9
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Bcl-2 Family
Type
Reference compound
Related Pathways
Apoptosis
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/VU0661013.html
Purity
98.45
Solubility
DMSO : ≥ 125 mg/mL
Smiles
ClC1=CC=C(C(CCCOC2=CC(C)=C(Cl)C(C)=C2)=C3N4[C@H](C)CN(C5=CN(C)C6=C5C=C(C(O)=O)C=C6)C3=O)C4=C1C7=C(C)N(C)N=C7C
Molecular Formula
C39H39Cl2N5O4
Molecular Weight
712.66
Precautions
H302, H315, H319, H335
References & Citations
[1]Haley E. Ramsey, et al. A Novel MCL-1 Inhibitor Combined with Venetoclax Rescues Venetoclax Resistant Acute Myelogenous Leukemia. Cancer Discov. August 28, 2018.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Mcl-1

Chemical Information

3-((4R)-7-chloro-10-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino(1,2-a)indol-2(1H)-yl)-1-methyl-1H-indole-5-carboxylic acid
CAS Number2131184-57-9
PubChem CID134828256
IUPAC Name3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid
Molecular FormulaC39H39Cl2N5O4
Molecular Weight712.7
XLogP8.1
Topological Polar Surface Area94.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count50
Formal Charge0
Complexity1230
SMILES
C[C@@H]1CN(C(=O)C2=C(C3=C(N12)C(=C(C=C3)Cl)C4=C(N(N=C4C)C)C)CCCOC5=CC(=C(C(=C5)C)Cl)C)C6=CN(C7=C6C=C(C=C7)C(=O)O)C
InChI
InChI=1S/C39H39Cl2N5O4/c1-20-15-26(16-21(2)35(20)41)50-14-8-9-27-28-11-12-30(40)34(33-23(4)42-44(7)24(33)5)36(28)46-22(3)18-45(38(47)37(27)46)32-19-43(6)31-13-10-25(39(48)49)17-29(31)32/h10-13,15-17,19,22H,8-9,14,18H2,1-7H3,(H,48,49)/t22-/m1/s1
InChIKey
BSAYHBZFNXDOIJ-JOCHJYFZSA-N
Chemical Structure
2D Structure
2D structure of 3-((4R)-7-chloro-10-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino(1,2-a)indol-2(1H)-yl)-1-methyl-1H-indole-5-carboxylic acid
CAS: 2131184-57-9
CID: 134828256
Formula: C39H39Cl2N5O4
MW: 712.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight712.7
XLogP38.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass711.2379101
Monoisotopic Mass711.2379101
Topological Polar Surface Area94.5 Ų
Heavy Atom Count50
Formal Charge0
Complexity1230
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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