General Information of the Compound
Compound ID
CP0258966
Compound Name
(2S)-N-[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-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-oxopropan-2-yl]-2-[[(2S)-2-[[(2R)-2-amino-3-pyridin-3-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanediamide
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Structure
Formula
C58H77N17O11
Molecular Weight
1188.362
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](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1cccnc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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InChI
InChI=1S/C58H77N17O11/c1-33(2)24-43(52(81)67-41(21-13-23-65-57(62)63-3)51(80)68-42(49(61)78)26-34-14-6-4-7-15-34)73-58(86)75-74-56(85)44(27-35-16-8-5-9-17-35)70-55(84)47(32-76)72-54(83)46(29-48(60)77)71-53(82)45(28-37-31-66-40-20-11-10-19-38(37)40)69-50(79)39(59)25-36-18-12-22-64-30-36/h4-12,14-20,22,30-31,33,39,41-47,66,76H,13,21,23-29,32,59H2,1-3H3,(H2,60,77)(H2,61,78)(H,67,81)(H,68,80)(H,69,79)(H,70,84)(H,71,82)(H,72,83)(H,74,85)(H3,62,63,65)(H2,73,75,86)/t39-,41+,42+,43+,44+,45+,46+,47+/m1/s1
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InChIKey
XJPYAKLLSWAMNP-BSTGPVKTSA-N
Physicochemical Property
logP
-2.518
Rotatable Bonds
32
Heavy Atom Count
86
Polar Areas
456.35
Hydrogen Bond Donor Count
16
Hydrogen Bond Acceptor Count
14
Complexity
86

"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).

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PubChem ID
CID: 72713504
ChEMBL ID
CHEMBL3086286
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 0.11 nM
   TI
   LI
   LO
   TS