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PDZ1i

CAT: 0931-T63797-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T63797-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2083618-79-3
Target
Others, EGFR, FAK, MMP
Related Pathways
Others, Proteases/Proteasome, Tyrosine Kinase/Adaptors, Angiogenesis, Cytoskeletal Signaling, JAK/STAT signaling
Bioactivity
PDZ1i is a potent MDA-9/Syntenin-specific inhibitor that crosses the blood-brain barrier. PDZ1i inhibits key GBM (glioblastoma multiforme) signaling, including FAK and EGFRvIII, and reduces MMP secretion.
Smiles
O=C1N2C(NC3=C1CCC3)=NC(C(NC4=C(C)C=C(NC(CCC=5OC(=NN5)C6=CC=CC=C6)=O)C(C)=C4)=O)=N2
Molecular Formula
C28H26N8O4
Molecular Weight
538.56
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-(2,5-Dimethyl-4-(3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamido)phenyl)-8-oxo-5,6,7,8-tetrahydro-1H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CAS Number2083618-79-3
PubChem CID134517006
IUPAC NameN-[2,5-dimethyl-4-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoylamino]phenyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-11-carboxamide
Molecular FormulaC28H26N8O4
Molecular Weight538.6
XLogP2.4
Topological Polar Surface Area154
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count40
Formal Charge0
Complexity1130
SMILES
CC1=CC(=C(C=C1NC(=O)C2=NC3=NC4=C(CCC4)C(=O)N3N2)C)NC(=O)CCC5=NN=C(O5)C6=CC=CC=C6
InChI
InChI=1S/C28H26N8O4/c1-15-14-21(30-25(38)24-32-28-31-19-10-6-9-18(19)27(39)36(28)35-24)16(2)13-20(15)29-22(37)11-12-23-33-34-26(40-23)17-7-4-3-5-8-17/h3-5,7-8,13-14H,6,9-12H2,1-2H3,(H,29,37)(H,30,38)(H,31,32,35)
InChIKey
DWWDFNUIUZQWOP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(2,5-Dimethyl-4-(3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamido)phenyl)-8-oxo-5,6,7,8-tetrahydro-1H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CAS: 2083618-79-3
CID: 134517006
Formula: C28H26N8O4
MW: 538.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight538.6
XLogP32.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass538.20770134
Monoisotopic Mass538.20770134
Topological Polar Surface Area154 Ų
Heavy Atom Count40
Formal Charge0
Complexity1130
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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