General Information of the Compound
| Compound ID |
CP0852391
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(S)-2-((S)-2-acetamido-3-(4-hydroxyphenyl)propanamido)-N1-((6S,9S,15S,18S,21S,24S)-1-amino-21-(2-amino-2-oxoethyl)-6-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)-15-benzyl-18-(hydroxymethyl)-1-imino-25-(1H-indol-3-yl)-9-isobutyl-8,11,14,17,20,23-hexaoxo-2,7,10,13,16,19,22-heptaazapentacosan-24-yl)succinamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C65H85N17O16
|
||||||||||||||||||
| Molecular Weight |
1360.498
|
||||||||||||||||||
| Canonical SMILES |
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C65H85N17O16/c1-34(2)24-46(59(93)76-44(14-9-23-71-65(69)70)58(92)77-45(56(68)90)25-37-15-19-40(85)20-16-37)75-55(89)32-73-57(91)47(26-36-10-5-4-6-11-36)78-64(98)52(33-83)82-63(97)51(30-54(67)88)81-61(95)49(28-39-31-72-43-13-8-7-12-42(39)43)79-62(96)50(29-53(66)87)80-60(94)48(74-35(3)84)27-38-17-21-41(86)22-18-38/h4-8,10-13,15-22,31,34,44-52,72,83,85-86H,9,14,23-30,32-33H2,1-3H3,(H2,66,87)(H2,67,88)(H2,68,90)(H,73,91)(H,74,84)(H,75,89)(H,76,93)(H,77,92)(H,78,98)(H,79,96)(H,80,94)(H,81,95)(H,82,97)(H4,69,70,71)/t44-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
CDIVFGPLVNRLER-YDFDUYJKSA-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: PT02017, KiSS-1 receptor
Protein ID: PT04406, Neuropeptide FF receptor 1