General Information of the Compound
| Compound ID |
CP0391827
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[(3R,9S,12S,15S,18S,21R,24S,27S)-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-24-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-9-methyl-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-12-yl]acetamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C49H63N15O9
|
||||||||||||||||||
| Molecular Weight |
1006.139
|
||||||||||||||||||
| Canonical SMILES |
C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C49H63N15O9/c1-27-47(72)64-19-9-16-39(64)48(73)63-18-8-15-38(63)46(71)62-36(22-30-25-53-26-56-30)45(70)59-34(20-28-10-3-2-4-11-28)43(68)58-33(14-7-17-54-49(51)52)41(66)60-35(21-29-24-55-32-13-6-5-12-31(29)32)44(69)61-37(23-40(50)65)42(67)57-27/h2-6,10-13,24-27,33-39,55H,7-9,14-23H2,1H3,(H2,50,65)(H,53,56)(H,57,67)(H,58,68)(H,59,70)(H,60,66)(H,61,69)(H,62,71)(H4,51,52,54)/t27-,33-,34+,35-,36-,37-,38-,39+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
SXDDAGOBGOKPJZ-KRQKQKCMSA-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
Protein ID: PT02450, Melanocortin receptor 3
Protein ID: PT01431, Melanocortin receptor 4
Protein ID: PT01528, Melanocortin receptor 5
Protein ID: PT01440, Melanocyte-stimulating hormone receptor