General Information of the Compound
Compound ID
CP0258832
Compound Name
(2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-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]butanediamide
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Structure
Formula
C52H75N15O13
Molecular Weight
1118.264
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](NC(=O)[C@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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InChI
InChI=1S/C52H75N15O13/c1-28(2)22-37(46(75)59-35(16-11-21-58-51(56)57-4)45(74)60-36(43(55)72)24-30-12-7-5-8-13-30)64-52(80)67-66-49(78)38(25-31-14-9-6-10-15-31)61-48(77)40(27-68)63-47(76)39(26-41(54)71)62-50(79)42(29(3)69)65-44(73)34(53)23-32-17-19-33(70)20-18-32/h5-10,12-15,17-20,28-29,34-40,42,68-70H,11,16,21-27,53H2,1-4H3,(H2,54,71)(H2,55,72)(H,59,75)(H,60,74)(H,61,77)(H,62,79)(H,63,76)(H,65,73)(H,66,78)(H3,56,57,58)(H2,64,67,80)/t29-,34-,35+,36+,37+,38+,39+,40+,42+/m1/s1
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InChIKey
QSIHBCOELYBZFI-VHDTVBMRSA-N
Physicochemical Property
logP
-4.5506
Rotatable Bonds
31
Heavy Atom Count
80
Polar Areas
468.13
Hydrogen Bond Donor Count
17
Hydrogen Bond Acceptor Count
15
Complexity
80

"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: 72712871
ChEMBL ID
CHEMBL3085811
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 = 0.2 nM
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   LI
   LO
   TS