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PDE4B/D-IN-1

CAT: 0804-HY-163604Size: InquireDry Ice: NoHazardous: No
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CAT#:0804-HY-163604Size:Inquire
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CAS Number
3034683-55-8
UNSPSC Description
PDE4B/D-IN-1 (example 8) is a potent inhibitor of PDE4B, with IC50s of 0.07 nM and 0.09 nM for PDE4B2 and PDE4D, respectively[1].
Target Antigen
Phosphodiesterase (PDE)
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/pde4b-d-in-1.html
Smiles
O=C(CC1=CC=C(C=C1)NC2=NC(N3CCC4=C(N=C(O4)C5=CC=C(C=C5)Cl)C3)=NC6=C2[S@@](CC6)=O)O
Molecular Weight
536.00
References & Citations
[1]Suzhou Ark Biopharmaceutical Co., Ltd. Aza-fused ring compound, preparation method therefor, and use thereof in medicine. World Intellectual Property Organization, WO2024067660 A1 2024-04-04
Shipping Conditions
Room temperature
Clinical Information
No Development Reported

Chemical Information

2-[4-[[2-[2-(4-chlorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid
CAS Number3034683-55-8
PubChem CID172653118
IUPAC Name2-[4-[[2-[2-(4-chlorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid
Molecular FormulaC26H22ClN5O4S
Molecular Weight536.0
XLogP4
Topological Polar Surface Area141
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count37
Formal Charge0
Complexity840
SMILES
C1CN(CC2=C1OC(=N2)C3=CC=C(C=C3)Cl)C4=NC5=C(C(=N4)NC6=CC=C(C=C6)CC(=O)O)S(=O)CC5
InChI
InChI=1S/C26H22ClN5O4S/c27-17-5-3-16(4-6-17)25-29-20-14-32(11-9-21(20)36-25)26-30-19-10-12-37(35)23(19)24(31-26)28-18-7-1-15(2-8-18)13-22(33)34/h1-8H,9-14H2,(H,33,34)(H,28,30,31)
InChIKey
DPYZPARTGQUCAP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-[4-[[2-[2-(4-chlorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid
CAS: 3034683-55-8
CID: 172653118
Formula: C26H22ClN5O4S
MW: 536.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight536.0
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass535.1081031
Monoisotopic Mass535.1081031
Topological Polar Surface Area141 Ų
Heavy Atom Count37
Formal Charge0
Complexity840
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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