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DDD85646

CAT: 0931-T27135-03Size: 1 mL - 10 mM (in DMSO)Dry Ice: NoHazardous: No
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CAT#:0931-T27135-03Size:1 mL - 10 mM (in DMSO)
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1215010-55-1
Target
DNA/RNA Synthesis, Parasite
Related Pathways
Microbiology/Virology, Cell Cycle/Checkpoint, DNA Damage/DNA Repair
Purity
0.9991
Bioactivity
DDD85646 is an inhibitor of T. brucei N-myristoyltransferase with a Ki of 1.44 nM, an IC50 of 2 nM and an EC50 of 2 nM. The IC50 of hNMT is 4 nM.
Smiles
Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(cc1Cl)-c1ccnc(c1)N1CCNCC1
Molecular Formula
C21H24Cl2N6O2S
Molecular Weight
495.43
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Ddd-85646

a trypanocidal agent for treating African sleeping sickness; structure in first source

CAS Number1215010-55-1
PubChem CID44199337
IUPAC Name2,6-dichloro-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
Molecular FormulaC21H24Cl2N6O2S
Molecular Weight495.4
XLogP3.2
Topological Polar Surface Area101
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count32
Formal Charge0
Complexity722
SMILES
CC1=C(C(=NN1C)C)NS(=O)(=O)C2=C(C=C(C=C2Cl)C3=CC(=NC=C3)N4CCNCC4)Cl
InChI
InChI=1S/C21H24Cl2N6O2S/c1-13-20(14(2)28(3)26-13)27-32(30,31)21-17(22)10-16(11-18(21)23)15-4-5-25-19(12-15)29-8-6-24-7-9-29/h4-5,10-12,24,27H,6-9H2,1-3H3
InChIKey
XMBSZPZJLPTFMV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ddd-85646
CAS: 1215010-55-1
CID: 44199337
Formula: C21H24Cl2N6O2S
MW: 495.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight495.4
XLogP33.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass494.1058506
Monoisotopic Mass494.1058506
Topological Polar Surface Area101 Ų
Heavy Atom Count32
Formal Charge0
Complexity722
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

Alternative Products

CatalogName
E5974-01DDD85646

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