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NEU-730

CAT: 0013-GTR19196948-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19196948-01Size:25 mg
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Description
NEU-730 is a novel small molecule inhibitor targeting TbrPDEB1, exhibiting moderate anti-proliferative activity against Trypanosoma brucei. This compound is a useful research tool for studying phosphodiesterase function in parasite biology and for in vitro assays in the discovery of new antitrypanosomal agents.
CAS Number
1622300-88-2
Field of Research
Infectious Disease & Virology
Smiles
C (#N) [C@@]1 (CC[C@H] (C (O) =O) CC1) C2=CC (OCCCCOC3=CC=CC=C3) =C (OC) C=C2
Molecular Formula
C25H29NO5
Molecular Weight
423.5
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Pdeb1-IN-1
CAS Number1622300-88-2
PubChem CID118710544
IUPAC Name4-cyano-4-[4-methoxy-3-(4-phenoxybutoxy)phenyl]cyclohexane-1-carboxylic acid
Molecular FormulaC25H29NO5
Molecular Weight423.5
XLogP4.5
Topological Polar Surface Area88.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Heavy Atom Count31
Formal Charge0
Complexity600
SMILES
COC1=C(C=C(C=C1)C2(CCC(CC2)C(=O)O)C#N)OCCCCOC3=CC=CC=C3
InChI
InChI=1S/C25H29NO5/c1-29-22-10-9-20(25(18-26)13-11-19(12-14-25)24(27)28)17-23(22)31-16-6-5-15-30-21-7-3-2-4-8-21/h2-4,7-10,17,19H,5-6,11-16H2,1H3,(H,27,28)
InChIKey
OGVVVHXXDFPPNX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pdeb1-IN-1
CAS: 1622300-88-2
CID: 118710544
Formula: C25H29NO5
MW: 423.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight423.5
XLogP34.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass423.20457303
Monoisotopic Mass423.20457303
Topological Polar Surface Area88.8 Ų
Heavy Atom Count31
Formal Charge0
Complexity600
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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