General Information of the Compound
| Compound ID |
CP0883790
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
N1,N7-bis(2-(2-(2-(3-((S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenylsulfonamido)ethoxy)ethoxy)ethyl)-4-(3-(2-(2-(2-(3-((S)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenylsulfonamido)ethoxy)ethoxy)ethylamino)-3-oxopropyl)-4-(4-(2-(2-hydroxyethoxy)ethyl)piperazine-1-carboxamido)heptanediamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C85H114Cl6N12O18S3
|
||||||||||||||||||
| Molecular Weight |
1900.832
|
||||||||||||||||||
| Canonical SMILES |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)(CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)NC(=O)N3CCN(CCOCCO)CC3)c2)C1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C85H114Cl6N12O18S3/c1-99-54-72(69-48-63(86)51-78(89)75(69)57-99)60-7-4-10-66(45-60)122(109,110)95-22-34-118-42-39-115-31-19-92-81(105)13-16-85(98-84(108)103-27-25-102(26-28-103)29-37-121-38-30-104,17-14-82(106)93-20-32-116-40-43-119-35-23-96-123(111,112)67-11-5-8-61(46-67)73-55-100(2)58-76-70(73)49-64(87)52-79(76)90)18-15-83(107)94-21-33-117-41-44-120-36-24-97-124(113,114)68-12-6-9-62(47-68)74-56-101(3)59-77-71(74)50-65(88)53-80(77)91/h4-12,45-53,72-74,95-97,104H,13-44,54-59H2,1-3H3,(H,92,105)(H,93,106)(H,94,107)(H,98,108)/t72-,73-,74-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
QKOPFAPFIMPUGO-GSWCZOIBSA-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: PT03762, Sodium/hydrogen exchanger 3
Protein ID: PT04309, Sodium/hydrogen exchanger 3