General Information of the Compound
| Compound ID |
CP0447785
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
US10272079, Compound 137
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C81H104Cl6N10O18S3
|
||||||||||||||||||
| Molecular Weight |
1814.694
|
||||||||||||||||||
| Canonical SMILES |
CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)(CCC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)NC(=O)CCCC(O)=O)c2cc(Cl)cc(Cl)c2C1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C81H104Cl6N10O18S3/c1-95-49-67(64-43-58(82)46-73(85)70(64)52-95)55-8-4-11-61(40-55)116(104,105)91-25-31-113-37-34-110-28-22-88-76(98)16-19-81(94-79(101)14-7-15-80(102)103,20-17-77(99)89-23-29-111-35-38-114-32-26-92-117(106,107)62-12-5-9-56(41-62)68-50-96(2)53-71-65(68)44-59(83)47-74(71)86)21-18-78(100)90-24-30-112-36-39-115-33-27-93-118(108,109)63-13-6-10-57(42-63)69-51-97(3)54-72-66(69)45-60(84)48-75(72)87/h4-6,8-13,40-48,67-69,91-93H,7,14-39,49-54H2,1-3H3,(H,88,98)(H,89,99)(H,90,100)(H,94,101)(H,102,103)/t67-,68-,69-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
ULEZDZVFJXMHLF-AZOUZOSFSA-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: PT04309, Sodium/hydrogen exchanger 3
Protein ID: PT03762, Sodium/hydrogen exchanger 3