General Information of the Compound
| Compound ID |
CP0895123
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
Cyclo (5-8) [Ac-D Nal, D Cpa, D Trp, Asp, Glu, D Nal, Leu, Lys, Pro, Dpr]GnRH
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C77H91ClN14O14
|
||||||||||||||||||
| Molecular Weight |
1472.112
|
||||||||||||||||||
| Canonical SMILES |
CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CN)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC1=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C77H91ClN14O14/c1-43(2)33-58-70(99)85-57(77(106)92-32-12-20-65(92)76(105)91-64(41-79)68(80)97)19-10-11-31-81-66(94)30-29-56(69(98)87-61(73(102)86-58)38-47-22-26-49-14-5-7-16-51(49)35-47)84-75(104)63(40-67(95)96)90-74(103)62(39-52-42-82-55-18-9-8-17-54(52)55)89-72(101)60(36-45-23-27-53(78)28-24-45)88-71(100)59(83-44(3)93)37-46-21-25-48-13-4-6-15-50(48)34-46/h4-9,13-18,21-28,34-35,42-43,56-65,82H,10-12,19-20,29-33,36-41,79H2,1-3H3,(H2,80,97)(H,81,94)(H,83,93)(H,84,104)(H,85,99)(H,86,102)(H,87,98)(H,88,100)(H,89,101)(H,90,103)(H,91,105)(H,95,96)/t56-,57-,58-,59+,60+,61+,62+,63-,64-,65-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
DUNNLEKLFRTCFU-LDPJCISLSA-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