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Exp 063

CAT: 0931-T70485-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T70485-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
153049-46-8
Target
Others
Related Pathways
Others
Bioactivity
Exp 063 is a hybrid compound that possesses both the angiotensin II antagonist activity and the β-blocking activity. EXP 063 also acts as a partial β-agonist.
Smiles
C(N1C(C(O)=O)=C(CNC(=O)C2=CC=3C(N2)=CC=CC3OCC(CNC(C)C)O)N=C1CCC)C4=CC=C(C=C4)C5=C(C=CC=C5)C=6NN=NN6
Molecular Formula
C37H41N9O5
Molecular Weight
691.78
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Exp 063

to search, use E#P063(nm); angiotensin II receptor antagonist; structure given in first source

CAS Number153049-46-8
PubChem CID3037493
IUPAC Name5-[[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-1H-indole-2-carbonyl]amino]methyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
Molecular FormulaC37H41N9O5
Molecular Weight691.8
XLogP2.2
Topological Polar Surface Area196
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count16
Heavy Atom Count51
Formal Charge0
Complexity1110
SMILES
CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)CNC(=O)C5=CC6=C(N5)C=CC=C6OCC(CNC(C)C)O
InChI
InChI=1S/C37H41N9O5/c1-4-8-33-41-31(19-39-36(48)30-17-28-29(40-30)11-7-12-32(28)51-21-25(47)18-38-22(2)3)34(37(49)50)46(33)20-23-13-15-24(16-14-23)26-9-5-6-10-27(26)35-42-44-45-43-35/h5-7,9-17,22,25,38,40,47H,4,8,18-21H2,1-3H3,(H,39,48)(H,49,50)(H,42,43,44,45)
InChIKey
LDILUHSYQQLZRC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Exp 063
CAS: 153049-46-8
CID: 3037493
Formula: C37H41N9O5
MW: 691.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight691.8
XLogP32.2
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count16
Exact Mass691.32306544
Monoisotopic Mass691.32306544
Topological Polar Surface Area196 Ų
Heavy Atom Count51
Formal Charge0
Complexity1110
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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