General Information of the Compound
| Compound ID |
CP0475869
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
CHEMBL4081819
Show/Hide
|
||||||||||||||||||
| Formula |
C96H165N19O22
|
||||||||||||||||||
| Molecular Weight |
1937.487
|
||||||||||||||||||
| Canonical SMILES |
CCCCCCCCCCCCCCCCCC(=O)NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(CC1CCCCC1)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(O)=O)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C96H165N19O22/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-24-36-81(118)106-62-68-37-41-69(42-38-68)85(122)111-74(93(130)131)45-46-82(119)102-49-28-52-134-54-56-136-57-55-135-53-29-50-103-83(120)63-137-64-84(121)107-76(60-67-39-43-70(116)44-40-67)89(126)113-77(59-66-30-22-21-23-31-66)90(127)112-75(58-65(3)4)88(125)108-71(32-8-6-2)86(123)110-73(34-26-48-105-96(100)101)92(129)115-51-27-35-79(115)91(128)109-72(33-25-47-104-95(98)99)87(124)114-78(94(132)133)61-80(97)117/h39-40,43-44,65-66,68-69,71-79,116H,5-38,41-42,45-64H2,1-4H3,(H2,97,117)(H,102,119)(H,103,120)(H,106,118)(H,107,121)(H,108,125)(H,109,128)(H,110,123)(H,111,122)(H,112,127)(H,113,126)(H,114,124)(H,130,131)(H,132,133)(H4,98,99,104)(H4,100,101,105)/t68-,69-,71?,72-,73-,74-,75-,76-,77?,78-,79-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
QVEPKOTWIJQVBS-IDCDJFNKSA-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: PT02993, Neuromedin-U receptor 1
Protein ID: PT06406, Neuromedin-U receptor 1
Protein ID: PT06431, Neuromedin-U receptor 2
Protein ID: PT04426, Neuromedin-U receptor 2