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PA-9

CAT: 0931-T24585-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T24585-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1436004-46-4
Target
Others, PACAP
Related Pathways
GPCR/G Protein, Others
Bioactivity
PA-9 is the first small-molecule PAC1 receptor antagonist.
Smiles
O=C(NCCc1cnc[nH]1)C1CN(C(=O)C1)c1n[nH]c2ccccc12
Molecular Formula
C17H18N6O2
Molecular Weight
338.36
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-[2-(1H-imidazol-4-yl)ethyl]-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxamide
CAS Number1436004-46-4
PubChem CID71709695
IUPAC NameN-[2-(1H-imidazol-5-yl)ethyl]-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxamide
Molecular FormulaC17H18N6O2
Molecular Weight338.4
XLogP0.4
Topological Polar Surface Area107
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count25
Formal Charge0
Complexity515
SMILES
C1C(CN(C1=O)C2=NNC3=CC=CC=C32)C(=O)NCCC4=CN=CN4
InChI
InChI=1S/C17H18N6O2/c24-15-7-11(17(25)19-6-5-12-8-18-10-20-12)9-23(15)16-13-3-1-2-4-14(13)21-22-16/h1-4,8,10-11H,5-7,9H2,(H,18,20)(H,19,25)(H,21,22)
InChIKey
WWPHFXOMYQJGGF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-[2-(1H-imidazol-4-yl)ethyl]-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxamide
CAS: 1436004-46-4
CID: 71709695
Formula: C17H18N6O2
MW: 338.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight338.4
XLogP30.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass338.14912384
Monoisotopic Mass338.14912384
Topological Polar Surface Area107 Ų
Heavy Atom Count25
Formal Charge0
Complexity515
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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