General Information of the Compound
| Compound ID |
CP0537503
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-4-[3-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoylamino]-N-benzyl-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indazol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]butanamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C63H84Cl2F2N12O12
|
||||||||||||||||||
| Molecular Weight |
1310.339
|
||||||||||||||||||
| Canonical SMILES |
NCCOCCOCCOCCOCCOCCOCCOCCOCCn1cc(CCC(=O)NCC[C@H](NC(=O)[C@H](Cc2ccc(F)c(F)c2)NC(=O)Nc2ccc3c(CN4CCCC4)nn(Cc4c(Cl)cccc4Cl)c3c2)C(=O)NCc2ccccc2)nn1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C63H84Cl2F2N12O12/c64-52-9-6-10-53(65)51(52)44-79-59-41-48(12-14-50(59)58(75-79)45-77-20-4-5-21-77)71-63(83)73-57(40-47-11-15-54(66)55(67)39-47)62(82)72-56(61(81)70-42-46-7-2-1-3-8-46)17-19-69-60(80)16-13-49-43-78(76-74-49)22-24-85-26-28-87-30-32-89-34-36-91-38-37-90-35-33-88-31-29-86-27-25-84-23-18-68/h1-3,6-12,14-15,39,41,43,56-57H,4-5,13,16-38,40,42,44-45,68H2,(H,69,80)(H,70,81)(H,72,82)(H2,71,73,83)/t56-,57-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
RJGMJJPMEWXEFZ-KXLPFTAXSA-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