General Information of the Compound
| Compound ID |
CP0528305
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
CHEMBL4797451
Show/Hide
|
||||||||||||||||||
| Formula |
C62H86F2N10O10
|
||||||||||||||||||
| Molecular Weight |
1169.426
|
||||||||||||||||||
| Canonical SMILES |
CC(C)c1nnc(C)n1[C@@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6O[C@@H]2[C@]3(CCN4CC2CC2)c56)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C62H86F2N10O10/c1-37(2)58-71-70-38(3)74(58)46-30-44-14-15-45(31-46)73(44)27-20-47(69-59(80)41-17-21-60(63,64)22-18-41)40-9-12-43(13-10-40)67-53(78)35-82-33-51(76)65-25-5-4-6-26-66-52(77)34-83-36-54(79)68-48-19-23-62(81)50-29-42-11-16-49(75)56-55(42)61(62,57(48)84-56)24-28-72(50)32-39-7-8-39/h9-13,16,37,39,41,44-48,50,57,75,81H,4-8,14-15,17-36H2,1-3H3,(H,65,76)(H,66,77)(H,67,78)(H,68,79)(H,69,80)/t44-,45+,46+,47-,48+,50+,57-,61-,62+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
JIYSTYUGXTVTHE-SSNNPUIESA-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: PT00903, C-C chemokine receptor type 5
Protein ID: PT01515, Mu-type opioid receptor