General Information of the Compound
| Compound ID |
CP0437026
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(3S,6S,9R,12S,15S,18S)-9-benzyl-3-[[(2S)-2,6-diaminohexanoyl]amino]-12-[3-(diaminomethylideneamino)propyl]-6-(1H-imidazol-5-ylmethyl)-15-methyl-4,7,10,13,16-pentaoxo-1,5,8,11,14,17,21,22-octazabicyclo[18.2.1]tricosa-20(23),21-diene-18-carbonyl]amino]-4-methylsulfanylbutanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C43H65N17O9S
|
||||||||||||||||||
| Molecular Weight |
996.17
|
||||||||||||||||||
| Canonical SMILES |
CSCC[C@H](NC(=O)[C@@H]1Cc2cn(C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N1)nn2)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C43H65N17O9S/c1-24-35(61)54-33(39(65)53-30(42(68)69)13-16-70-2)19-27-21-60(59-58-27)22-34(57-36(62)28(45)11-6-7-14-44)41(67)56-32(18-26-20-48-23-50-26)40(66)55-31(17-25-9-4-3-5-10-25)38(64)52-29(37(63)51-24)12-8-15-49-43(46)47/h3-5,9-10,20-21,23-24,28-34H,6-8,11-19,22,44-45H2,1-2H3,(H,48,50)(H,51,63)(H,52,64)(H,53,65)(H,54,61)(H,55,66)(H,56,67)(H,57,62)(H,68,69)(H4,46,47,49)/t24-,28-,29-,30-,31+,32-,33-,34-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
XSBDQCAGBRWCLH-HMBSKZQMSA-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: PT01325, Melanocortin receptor 3
Protein ID: PT00914, Melanocortin receptor 4
Protein ID: PT01804, Melanocortin receptor 5