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MM41

CAT: 0931-T60028-08Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0931-T60028-08Size:200 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1429028-96-5
Target
DNA/RNA Synthesis
Related Pathways
DNA Damage/DNA Repair, Cell Cycle/Checkpoint
Purity
0.9925
Bioactivity
MM41 is a human telomeric and gene promoter DNA quadruplex stabilizer with an IC50 of <10 nM against the MIA PaCa-2 pancreatic cancer cell line.
Smiles
CN1CCN(CCCNc2cc3c4c(c(NCCCN5CCN(C)CC5)cc5c4c2c(=O)n(CCCN2CCOCC2)c5=O)c(=O)n(CCCN2CCOCC2)c3=O)CC1
Molecular Formula
C44H66N10O6
Molecular Weight
831.06
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

4,9-Bis{[3-(4-Methylpiperazin-1-Yl)propyl]amino}-2,7-Bis[3-(Morpholin-4-Yl)propyl]benzo[lmn][3,8]phenanthroline-1,3,6,8(2h,7h)-Tetrone
CAS Number1429028-96-5
PubChem CID135566608
IUPAC Name14-hydroxy-3-[3-(4-methylpiperazin-1-yl)propylamino]-10-[3-(4-methylpiperazin-1-yl)propylimino]-6,13-bis(3-morpholin-4-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),8,11(15)-pentaene-5,7,12-trione
Molecular FormulaC44H66N10O6
Molecular Weight831.1
XLogP-0.4
Topological Polar Surface Area140
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count17
Heavy Atom Count60
Formal Charge0
Complexity1810
SMILES
CN1CCN(CC1)CCCNC2=CC3=C(N(C(=O)C4=C3C5=C2C(=O)N(C(=O)C5=CC4=NCCCN6CCN(CC6)C)CCCN7CCOCC7)CCCN8CCOCC8)O
InChI
InChI=1S/C44H66N10O6/c1-47-15-19-49(20-16-47)9-3-7-45-35-31-33-38-37-34(42(56)53(43(57)39(35)37)13-5-11-51-23-27-59-28-24-51)32-36(46-8-4-10-50-21-17-48(2)18-22-50)40(38)44(58)54(41(33)55)14-6-12-52-25-29-60-30-26-52/h31-32,45,55H,3-30H2,1-2H3
InChIKey
KOQWCTULEQQTBE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4,9-Bis{[3-(4-Methylpiperazin-1-Yl)propyl]amino}-2,7-Bis[3-(Morpholin-4-Yl)propyl]benzo[lmn][3,8]phenanthroline-1,3,6,8(2h,7h)-Tetrone
CAS: 1429028-96-5
CID: 135566608
Formula: C44H66N10O6
MW: 831.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight831.1
XLogP3-0.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count17
Exact Mass830.51667986
Monoisotopic Mass830.51667986
Topological Polar Surface Area140 Ų
Heavy Atom Count60
Formal Charge0
Complexity1810
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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CatalogName
MBS5785994MM41

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