General Information of the Compound
| Compound ID |
CP0431356
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(4S)-4-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-4-amino-1-[[(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]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C58H80N16O15
|
||||||||||||||||||
| Molecular Weight |
1241.375
|
||||||||||||||||||
| 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](CCC(O)=O)NC(=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/C58H80N16O15/c1-30(2)24-42(52(84)66-39(16-11-23-63-57(61)62-5)50(82)68-41(49(60)81)27-35-29-64-38-15-10-9-14-37(35)38)71-58(89)74-73-55(87)44(25-33-12-7-6-8-13-33)70-56(88)48(31(3)75)72-54(86)45(28-46(59)78)69-51(83)40(21-22-47(79)80)67-53(85)43(65-32(4)76)26-34-17-19-36(77)20-18-34/h6-10,12-15,17-20,29-31,39-45,48,64,75,77H,11,16,21-28H2,1-5H3,(H2,59,78)(H2,60,81)(H,65,76)(H,66,84)(H,67,85)(H,68,82)(H,69,83)(H,70,88)(H,72,86)(H,73,87)(H,79,80)(H3,61,62,63)(H2,71,74,89)/t31-,39+,40+,41+,42+,43-,44+,45+,48+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
NUBKQUNKDIZGRO-PZMWIHLLSA-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