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DMCL1-2

CAT: 0804-HY-128360-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-128360-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
DMCL1-2 is a potent and selective PROTAC of myeloid cell leukemia 1 (MCL1) (Bcl-2 family member) based on Cereblon, which binds to MCL1 with a KD of 30 nM. dMCL1-2 activats the cellular apoptosis machinery by degradation of MCL1[1].
CAS Number
2351218-88-5
UNSPSC
12352005
Target
Apoptosis; Bcl-2 Family; PROTACs
Type
Reference compound
Related Pathways
Apoptosis; PROTAC
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/dmcl1-2.html
Purity
99.29
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=S(N(CC1)CCN1C(C=C2)=CC=C2OCC3=C(C4=C(N(CCN5CCN(C(COC6=CC=CC(C(N7C8C(NC(CC8)=O)=O)=O)=C6C7=O)=O)CC5)C(C(O)=O)=C9CCCOC%10=C(C=CC=C%11)C%11=CC=C%10)C9=CC=C4)C(C)=NN3C)(N(C)C)=O
Molecular Formula
C61H66N10O12S
Molecular Weight
1163.30
References & Citations
[1]Papatzimas JW, et al. From Inhibition to Degradation: Targeting the Antiapoptotic Protein Myeloid Cell Leukemia 1 (MCL1) . J Med Chem. 2019 Jun 13;62 (11) :5522-5540.
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

7-[5-[[4-[4-(Dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-[2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
CAS Number2351218-88-5
PubChem CID138911348
IUPAC Name7-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-[2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
Molecular FormulaC61H66N10O12S
Molecular Weight1163.3
XLogP3.2
Topological Polar Surface Area247
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count17
Rotatable Bond Count20
Heavy Atom Count84
Formal Charge0
Complexity2450
SMILES
CC1=NN(C(=C1C2=CC=CC3=C2N(C(=C3CCCOC4=CC=CC5=CC=CC=C54)C(=O)O)CCN6CCN(CC6)C(=O)COC7=CC=CC8=C7C(=O)N(C8=O)C9CCC(=O)NC9=O)COC1=CC=C(C=C1)N1CCN(CC1)S(=O)(=O)N(C)C)C
InChI
InChI=1S/C61H66N10O12S/c1-39-54(49(65(4)63-39)37-82-42-22-20-41(21-23-42)67-31-33-69(34-32-67)84(79,80)64(2)3)46-15-8-14-44-45(17-10-36-81-50-18-7-12-40-11-5-6-13-43(40)50)57(61(77)78)70(56(44)46)35-28-66-26-29-68(30-27-66)53(73)38-83-51-19-9-16-47-55(51)60(76)71(59(47)75)48-24-25-52(72)62-58(48)74/h5-9,11-16,18-23,48H,10,17,24-38H2,1-4H3,(H,77,78)(H,62,72,74)
InChIKey
VPWUIQNEJHXPSK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 7-[5-[[4-[4-(Dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-[2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
CAS: 2351218-88-5
CID: 138911348
Formula: C61H66N10O12S
MW: 1163.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1163.3
XLogP33.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count17
Rotatable Bond Count20
Exact Mass1162.45823875
Monoisotopic Mass1162.45823875
Topological Polar Surface Area247 Ų
Heavy Atom Count84
Formal Charge0
Complexity2450
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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