General Information of the Compound
| Compound ID |
CP0409497
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[3-[(3R,9S,12S,15S,18S,21S,24R,27S)-15-(aminomethyl)-9,24-dibenzyl-18-(1H-indol-3-ylmethyl)-12-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-21-yl]propyl]guanidine
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C51H65N13O8
|
||||||||||||||||||
| Molecular Weight |
988.164
|
||||||||||||||||||
| Canonical SMILES |
C[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C51H65N13O8/c1-30-43(65)61-39(26-32-15-6-3-7-16-32)49(71)64-24-12-21-42(64)50(72)63-23-11-20-41(63)48(70)60-37(25-31-13-4-2-5-14-31)45(67)58-36(19-10-22-55-51(53)54)44(66)59-38(46(68)62-40(28-52)47(69)57-30)27-33-29-56-35-18-9-8-17-34(33)35/h2-9,13-18,29-30,36-42,56H,10-12,19-28,52H2,1H3,(H,57,69)(H,58,67)(H,59,66)(H,60,70)(H,61,65)(H,62,68)(H4,53,54,55)/t30-,36-,37+,38-,39-,40-,41-,42+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
DCMCPTOMECWXCP-UEJDMFTASA-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