General Information of the Compound
| Compound ID |
CP0440993
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]thiophene-3-carboxylic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C22H23ClN2O3S
|
||||||||||||||||||
| Molecular Weight |
430.957
|
||||||||||||||||||
| Canonical SMILES |
C[C@H](CNc1cccc(c1)-c1sccc1C(O)=O)NC[C@H](O)c1cccc(Cl)c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C22H23ClN2O3S/c1-14(24-13-20(26)15-4-2-6-17(23)10-15)12-25-18-7-3-5-16(11-18)21-19(22(27)28)8-9-29-21/h2-11,14,20,24-26H,12-13H2,1H3,(H,27,28)/t14-,20+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
BHSXWAJCDNDMAX-VLIAUNLRSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
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