General Information of the Compound
| Compound ID |
CP0918352
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
DiCyclo (4-10/5,5'-8) [Ac-D Nal, D Cpa, D Pal, Asp, Glu(D Phe), D Arg, Leu, Dbu, Pro, Dpr]GnRH
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C74H93ClN18O14
|
||||||||||||||||||
| Molecular Weight |
1494.123
|
||||||||||||||||||
| Canonical SMILES |
CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@H]1CC(=O)NC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCNC(=O)[C@@H](Cc3ccccc3)NC(=O)CC[C@H](NC1=O)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N2
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C74H93ClN18O14/c1-41(2)32-53-67(101)87-52-27-30-80-64(98)54(34-43-12-5-4-6-13-43)84-61(95)26-25-51(66(100)85-50(65(99)88-53)17-10-29-81-74(77)78)86-71(105)58(38-62(96)82-40-59(63(76)97)92-72(106)60-18-11-31-93(60)73(52)107)91-70(104)57(37-46-14-9-28-79-39-46)90-69(103)56(35-44-20-23-49(75)24-21-44)89-68(102)55(83-42(3)94)36-45-19-22-47-15-7-8-16-48(47)33-45/h4-9,12-16,19-24,28,33,39,41,50-60H,10-11,17-18,25-27,29-32,34-38,40H2,1-3H3,(H2,76,97)(H,80,98)(H,82,96)(H,83,94)(H,84,95)(H,85,100)(H,86,105)(H,87,101)(H,88,99)(H,89,102)(H,90,103)(H,91,104)(H,92,106)(H4,77,78,81)/t50-,51+,52+,53+,54-,55-,56-,57-,58+,59+,60+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
LLQRNTAHTRKKEH-PAFXAJODSA-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