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PDEB1-IN-1

CAT: 0804-HY-116045Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-116045Size:1 Each
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Description
PDEB1-IN-1 (Compound 12b) is the derivative of Cilomilast , and serves as an inhibitor for TryPanosoma Brucei PDEB1 (TbrPDEB1) with an IC50 of 0.95 μM. PDEB1-IN-1 inhibits the proliferation of T. Brucei with an EC50 of 26 μM[1].
CAS Number
1622300-88-2
UNSPSC
12352005
Target
Parasite
Type
Reference compound
Related Pathways
Anti-infection
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/pdeb1-in-1.html
Smiles
N#C[C@]1(C2=CC(OCCCCOC3=CC=CC=C3)=C(C=C2)OC)CC[C@@H](CC1)C(O)=O
Molecular Formula
C25H29NO5
Molecular Weight
423.50
References & Citations
[1]Amata E, et al., Repurposing human PDE4 inhibitors for neglected tropical diseases: design, synthesis and evaluation of cilomilast analogues as Trypanosoma brucei PDEB1 inhibitors. Bioorg Med Chem Lett. 2014 Sep 1;24 (17) :4084-9.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

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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