General Information of the Compound
| Compound ID |
CP0467150
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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
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| Structure |
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| Formula |
C30H29N3O8S3
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| Molecular Weight |
655.776
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| Canonical SMILES |
C[C@H](Cc1c[nH]c2c(OS(=O)(=O)c3ccc(cc3)C(O)=O)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
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| InChI |
InChI=1S/C30H29N3O8S3/c1-19(31-18-26(34)21-5-2-6-23(16-21)33-43(37,38)28-9-4-14-42-28)15-22-17-32-29-25(22)7-3-8-27(29)41-44(39,40)24-12-10-20(11-13-24)30(35)36/h2-14,16-17,19,26,31-34H,15,18H2,1H3,(H,35,36)/t19-,26+/m1/s1
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| InChIKey |
BSGXQRKXXHVKLG-BCHFMIIMSA-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