General Information of the Compound
Compound ID
CP0054244
Compound Name
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]pentanediamide
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Synonyms
Ac(Leu-28,31)npy(24-36)amide
L-Tyrosinamide, N-acetyl-L-leucyl-L-arginyl-L-histidyl-L-tyrosyl-L-leucyl-L-asparaginyl-L-leucyl-L-leucyl-L-threonyl-L-arginyl-L-glutaminyl-L-arginyl-
LRHYLNLLTRQRY-NH2
N-Acetyl(leu(28),leu(31))npy(24-36)-amide
NCGC00167292-01
Neuropeptide Y (24-36) amide, N-acetyl-(leu(28,31))-
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Structure
Formula
C81H131N27O19
Molecular Weight
1787.109
Canonical SMILES
CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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InChI
InChI=1S/C81H131N27O19/c1-40(2)30-56(96-45(10)110)71(120)98-52(15-12-28-93-80(87)88)69(118)106-61(36-48-38-91-39-95-48)75(124)105-60(35-47-19-23-50(112)24-20-47)74(123)102-58(32-42(5)6)73(122)107-62(37-64(83)114)76(125)103-57(31-41(3)4)72(121)104-59(33-43(7)8)77(126)108-65(44(9)109)78(127)100-53(16-13-29-94-81(89)90)67(116)99-54(25-26-63(82)113)70(119)97-51(14-11-27-92-79(85)86)68(117)101-55(66(84)115)34-46-17-21-49(111)22-18-46/h17-24,38-44,51-62,65,109,111-112H,11-16,25-37H2,1-10H3,(H2,82,113)(H2,83,114)(H2,84,115)(H,91,95)(H,96,110)(H,97,119)(H,98,120)(H,99,116)(H,100,127)(H,101,117)(H,102,123)(H,103,125)(H,104,121)(H,105,124)(H,106,118)(H,107,122)(H,108,126)(H4,85,86,92)(H4,87,88,93)(H4,89,90,94)/t44-,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,65+/m1/s1
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InChIKey
LZKBNKKHNKAGAE-ZQWBWPFKSA-N
Physicochemical Property
logP
-6.4767
Rotatable Bonds
58
Heavy Atom Count
127
Polar Areas
790.14
Hydrogen Bond Donor Count
26
Hydrogen Bond Acceptor Count
23
Complexity
127

"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: 71308710
SID: 15188131
ChEMBL ID
CHEMBL428017
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: PT01611, Neuropeptide Y receptor type 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000456 SMS-KAN
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 3.9 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 6 nM
2 Ki = 5 nM
Clinical Information about the Compound
Drug 1 ( LRHYLNLLTRQRY-NH2 )
Drug Name LRHYLNLLTRQRY-NH2
Target(s)
Neuropeptide Y receptor type 1 (NPY1R)
 Target Info 
Inhibitor
Neuropeptide Y receptor type 2 (NPY2R)
 Target Info 
Inhibitor