General Information of the Compound
| Compound ID |
CP0393974
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-(3-sec-Butylimino-6-diethylamino-3H-xanthen-9-yl)-5-[(4-{2-[3-(3,4-dichloro-phenyl)-2-methoxycarbonyl-8-aza-bicyclo[3.2.1]oct-8-yl]-ethylcarbamoyl}-cyclohexylmethyl)-sulfamoyl]-benzenesulfonic acid anion
Show/Hide
|
||||||||||||||||||
| Formula |
C52H63Cl2N5O9S2
|
||||||||||||||||||
| Molecular Weight |
1037.142
|
||||||||||||||||||
| Canonical SMILES |
CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NC[C@H]3CC[C@@H](CC3)C(=O)NCCN3C4CCC3[C@H]([C@H](C4)c3ccc(Cl)c(Cl)c3)C(=O)OC)c3ccc(cc3oc2c1)=[N+](CC)CC
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C52H63Cl2N5O9S2/c1-6-57(7-2)35-15-19-39-46(28-35)68-47-29-36(58(8-3)9-4)16-20-40(47)49(39)41-21-18-38(30-48(41)70(64,65)66)69(62,63)56-31-32-10-12-33(13-11-32)51(60)55-24-25-59-37-17-23-45(59)50(52(61)67-5)42(27-37)34-14-22-43(53)44(54)26-34/h14-16,18-22,26,28-30,32-33,37,42,45,50,56H,6-13,17,23-25,27,31H2,1-5H3,(H-,55,60,64,65,66)/t32-,33-,37?,42-,45?,50+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
NYBAGOILAMMUMR-NCHKHCDFSA-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 | |||||||||||||||||||
| 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: PT00884, Sodium-dependent dopamine transporter
Protein ID: PT01026, Sodium-dependent noradrenaline transporter
Protein ID: PT00871, Sodium-dependent serotonin transporter