General Information of the Compound
| Compound ID |
CP0497035
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| Compound Name |
4-[3-(2-{(R)-(R)-2-Hydroxy-2-[3-(thiophene-2-sulfonylamino)-phenyl]-ethylamino}-propyl)-1H-indol-7-yloxysulfonyl]-benzoic acid ethyl ester
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| Structure |
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| Formula |
C32H33N3O8S3
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| Molecular Weight |
683.83
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| Canonical SMILES |
CCOC(=O)c1ccc(cc1)S(=O)(=O)Oc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
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| InChI |
InChI=1S/C32H33N3O8S3/c1-3-42-32(37)22-12-14-26(15-13-22)46(40,41)43-29-10-5-9-27-24(19-34-31(27)29)17-21(2)33-20-28(36)23-7-4-8-25(18-23)35-45(38,39)30-11-6-16-44-30/h4-16,18-19,21,28,33-36H,3,17,20H2,1-2H3/t21-,28+/m1/s1
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| InChIKey |
WKBLQNSAOBQMPB-PIKZIKFNSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01179, Beta-1 adrenergic receptor
Protein ID: PT01494, Beta-2 adrenergic receptor
Protein ID: PT01493, Beta-3 adrenergic receptor