General Information of the Compound
| Compound ID |
CP0380559
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(3S)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]piperidine-3-carbonyl]amino]-N-[(2S,3R)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C59H82N16O13
|
||||||||||||||||||
| Molecular Weight |
1223.404
|
||||||||||||||||||
| 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](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CCCN(C1)C(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C59H82N16O13/c1-32(2)25-44(53(83)67-42(18-11-23-64-58(62)63-5)52(82)68-43(50(61)80)28-38-30-65-41-17-10-9-16-40(38)41)71-59(88)74-73-55(85)45(26-35-13-7-6-8-14-35)70-56(86)49(33(3)76)72-54(84)46(29-48(60)79)69-51(81)37-15-12-24-75(31-37)57(87)47(66-34(4)77)27-36-19-21-39(78)22-20-36/h6-10,13-14,16-17,19-22,30,32-33,37,42-47,49,65,76,78H,11-12,15,18,23-29,31H2,1-5H3,(H2,60,79)(H2,61,80)(H,66,77)(H,67,83)(H,68,82)(H,69,81)(H,70,86)(H,72,84)(H,73,85)(H3,62,63,64)(H2,71,74,88)/t33-,37+,42+,43+,44+,45+,46+,47-,49+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
AQWHKHMLNBUPJS-NZAHRQIBSA-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