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Plm IV inhibitor-2

CAT: 0931-T72547-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T72547-01Size:25 mg
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CAS Number
1539276-38-4
Target
Parasite, Others
Related Pathways
Others, Microbiology/Virology
Bioactivity
Plm IV Inhibitor-2 is a powerful inhibitor of digestive vacuole plasmepsins IV (Plm IV), displaying IC50 values of 24 nM for Plm IV, 70 nM for Plm II, and 0.3 μM for Plm I. It is used in malaria research involving Plasmodium parasites.
Smiles
C(N(CCC)CCC)(=O)C=1C=C(C=C(C(N[C@@H](CC2=CC=CC=C2)[C@@H](CNC(C)(C)C3=CC(OC)=CC=C3)O)=O)C1)N4CCCCC4
Molecular Formula
C39H54N4O4
Molecular Weight
642.87
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Plm IV inhibitor-2
CAS Number1539276-38-4
PubChem CID86288475
IUPAC Name1-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-5-piperidin-1-yl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
Molecular FormulaC39H54N4O4
Molecular Weight642.9
XLogP6.4
Topological Polar Surface Area94.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count16
Heavy Atom Count47
Formal Charge0
Complexity928
SMILES
CCCN(CCC)C(=O)C1=CC(=CC(=C1)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CNC(C)(C)C3=CC(=CC=C3)OC)O)N4CCCCC4
InChI
InChI=1S/C39H54N4O4/c1-6-19-43(20-7-2)38(46)31-24-30(25-33(26-31)42-21-12-9-13-22-42)37(45)41-35(23-29-15-10-8-11-16-29)36(44)28-40-39(3,4)32-17-14-18-34(27-32)47-5/h8,10-11,14-18,24-27,35-36,40,44H,6-7,9,12-13,19-23,28H2,1-5H3,(H,41,45)/t35-,36+/m0/s1
InChIKey
YKGWCOPGFKGNGN-MPQUPPDSSA-N
Chemical Structure
2D Structure
2D structure of Plm IV inhibitor-2
CAS: 1539276-38-4
CID: 86288475
Formula: C39H54N4O4
MW: 642.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight642.9
XLogP36.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count16
Exact Mass642.41450622
Monoisotopic Mass642.41450622
Topological Polar Surface Area94.1 Ų
Heavy Atom Count47
Formal Charge0
Complexity928
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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