General Information of the Compound
| Compound ID |
CP0851170
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-((2S,5S,8S,11R,14R)-11-((1H-indol-3-yl)methyl)-14-amino-2-benzyl-5-(hydroxymethyl)-15-(4-hydroxyphenyl)-8-methyl-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 |
C60H78N16O11
|
||||||||||||||||||
| Molecular Weight |
1199.385
|
||||||||||||||||||
| Canonical SMILES |
CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C60H78N16O11/c1-33(2)25-47(56(84)69-45(19-12-24-65-59(63)64-4)54(82)70-46(51(62)79)28-37-30-66-43-17-10-8-15-40(37)43)74-60(87)76-75-58(86)48(27-35-13-6-5-7-14-35)72-57(85)50(32-77)73-52(80)34(3)68-55(83)49(29-38-31-67-44-18-11-9-16-41(38)44)71-53(81)42(61)26-36-20-22-39(78)23-21-36/h5-11,13-18,20-23,30-31,33-34,42,45-50,66-67,77-78H,12,19,24-29,32,61H2,1-4H3,(H2,62,79)(H,68,83)(H,69,84)(H,70,82)(H,71,81)(H,72,85)(H,73,80)(H,75,86)(H3,63,64,65)(H2,74,76,87)/t34-,42+,45-,46-,47-,48-,49+,50-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
GHXYOINLRPYYTQ-SXSYIZOFSA-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