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FR190997

CAT: 0013-GTR19197581-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19197581-02Size:100 mg
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Description
FR190997 is a selective bradykinin B2 receptor agonist. It is a valuable research tool for investigating the B2 receptor's role in cardiovascular physiology, inflammation, and pain pathways in both in vitro and in vivo experimental models.
CAS Number
193344-25-1
Field of Research
Pharmacology & Drug Discovery
Smiles
O (CC1=CC=CC=N1) C=2C3=C (C (OCC4=C (Cl) C (N (C (CNC (/C=C/C5=CC=C (C (NC) =O) C=C5) =O) =O) C) =CC=C4Cl) =CC=C3) N=C (C) C2
Molecular Formula
C37H33Cl2N5O5
Molecular Weight
698.59
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

FR190997

structure given in first source

CAS Number193344-25-1
PubChem CID5311114
IUPAC Name4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
Molecular FormulaC37H33Cl2N5O5
Molecular Weight698.6
XLogP5.8
Topological Polar Surface Area123
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Heavy Atom Count49
Formal Charge0
Complexity1120
SMILES
CC1=CC(=C2C=CC=C(C2=N1)OCC3=C(C=CC(=C3Cl)N(C)C(=O)CNC(=O)/C=C/C4=CC=C(C=C4)C(=O)NC)Cl)OCC5=CC=CC=N5
InChI
InChI=1S/C37H33Cl2N5O5/c1-23-19-32(48-21-26-7-4-5-18-41-26)27-8-6-9-31(36(27)43-23)49-22-28-29(38)15-16-30(35(28)39)44(3)34(46)20-42-33(45)17-12-24-10-13-25(14-11-24)37(47)40-2/h4-19H,20-22H2,1-3H3,(H,40,47)(H,42,45)/b17-12+
InChIKey
YFMDLMSUZMRKKH-SFQUDFHCSA-N
Chemical Structure
2D Structure
2D structure of FR190997
CAS: 193344-25-1
CID: 5311114
Formula: C37H33Cl2N5O5
MW: 698.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight698.6
XLogP35.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Exact Mass697.1858746
Monoisotopic Mass697.1858746
Topological Polar Surface Area123 Ų
Heavy Atom Count49
Formal Charge0
Complexity1120
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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