General Information of the Compound
| Compound ID |
CP0854294
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[(S)-2-((S)-2-Acetylamino-hexanoylamino)-1-oxo-ethylamino]-6-amino-hexanoic acid {1-[{[1-(carbamoylmethyl-carbamoyl)-2-(1H-indol-3-yl)-ethylcarbamoyl]-methyl}-(4-guanidino-butyl)-carbamoyl]-2-phenyl-ethyl}-amide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C45H67N13O8
|
||||||||||||||||||
| Molecular Weight |
918.114
|
||||||||||||||||||
| Canonical SMILES |
CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCCN=C(N)N)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C45H67N13O8/c1-3-4-17-34(54-29(2)59)41(63)53-27-39(61)55-35(19-10-11-20-46)43(65)57-37(23-30-14-6-5-7-15-30)44(66)58(22-13-12-21-50-45(48)49)28-40(62)56-36(42(64)52-26-38(47)60)24-31-25-51-33-18-9-8-16-32(31)33/h5-9,14-16,18,25,34-37,51H,3-4,10-13,17,19-24,26-28,46H2,1-2H3,(H2,47,60)(H,52,64)(H,53,63)(H,54,59)(H,55,61)(H,56,62)(H,57,65)(H4,48,49,50)/t34-,35-,36-,37+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
PZILMBPLSJGOIU-MYOMABOUSA-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: PT01528, Melanocortin receptor 5