General Information of the Compound
| Compound ID |
CP0915719
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(6S,9S,12S,15S,18S,21R,34R,37S,39aS)-15-((1H-imidazol-5-yl)methyl)-6-((1H-indol-3-yl)methyl)-21-acetamido-12-benzyl-37-((S)-sec-butyl)-9-(3-guanidinopropyl)-18-((R)-1-hydroxyethyl)-10-methyl-5,8,11,14,17,20,36,39-octaoxo-1,2,3,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,25,30,32,33,34,35,36,37,38,39,39a-dotriacontahydro-5H-benzo[g1]pyrrolo[2,1-j][1,31]dithia[5,8,11,14,17,20,23,26]octaazacyclopentatriacontine-34-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C66H90N16O11S2
|
||||||||||||||||||
| Molecular Weight |
1347.681
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](NC(C)=O)CCSCc2ccccc2CSCC[C@H](C(N)=O)NC1=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C66H90N16O11S2/c1-6-38(2)55-62(90)75-48(57(67)85)24-28-94-35-42-18-10-11-19-43(42)36-95-29-25-49(74-40(4)84)58(86)80-56(39(3)83)63(91)76-50(32-45-34-70-37-73-45)59(87)77-51(30-41-16-8-7-9-17-41)64(92)81(5)53(22-14-26-71-66(68)69)60(88)78-52(31-44-33-72-47-21-13-12-20-46(44)47)65(93)82-27-15-23-54(82)61(89)79-55/h7-13,16-21,33-34,37-39,48-56,72,83H,6,14-15,22-32,35-36H2,1-5H3,(H2,67,85)(H,70,73)(H,74,84)(H,75,90)(H,76,91)(H,77,87)(H,78,88)(H,79,89)(H,80,86)(H4,68,69,71)/t38-,39+,48+,49+,50-,51-,52-,53-,54-,55-,56-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
GZRKTERPLFQBDK-QVKFSNMJSA-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 | |||||||||||||||||||
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
Protein ID: PT00911, Melanocyte-stimulating hormone receptor