General Information of the Compound
| Compound ID |
CP0922198
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-((2S,5S,8S,11R,14R)-11-((1H-indol-3-yl)methyl)-14-amino-2-benzyl-8-ethyl-5-(hydroxymethyl)-15-(4-hydroxyphenyl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazapentadecane)-N-((S)-1-((S)-1-((S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-ylamino)-5-(3-methylguanidino)-1-oxopentan-2-ylamino)-4-methyl-1-oxopentan-2-yl)hydrazinecarboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C61H80N16O11
|
||||||||||||||||||
| Molecular Weight |
1213.412
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)NC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C61H80N16O11/c1-5-43(69-57(85)50(30-38-32-68-45-19-12-10-17-41(38)45)72-53(81)42(62)27-36-21-23-39(79)24-22-36)54(82)74-51(33-78)58(86)73-49(28-35-14-7-6-8-15-35)59(87)76-77-61(88)75-48(26-34(2)3)56(84)70-46(20-13-25-66-60(64)65-4)55(83)71-47(52(63)80)29-37-31-67-44-18-11-9-16-40(37)44/h6-12,14-19,21-24,31-32,34,42-43,46-51,67-68,78-79H,5,13,20,25-30,33,62H2,1-4H3,(H2,63,80)(H,69,85)(H,70,84)(H,71,83)(H,72,81)(H,73,86)(H,74,82)(H,76,87)(H3,64,65,66)(H2,75,77,88)/t42-,43+,46+,47+,48+,49+,50-,51+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
ZONABCAFAASFGI-JDYXPTCVSA-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: PT03721, KiSS-1 receptor