General Information of the Compound
| Compound ID |
CP0446419
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| Compound Name |
N'-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]octanediamide
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| Structure |
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| Formula |
C77H115N21O16
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| Molecular Weight |
1590.898
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C77H115N21O16/c1-43(2)37-59(71(111)89-45(5)67(107)95-57(65(78)105)39-46-18-26-50(99)27-19-46)97-69(109)55(14-11-35-87-76(82)83)93-73(113)61(41-48-22-30-52(101)31-23-48)90-63(103)16-8-6-7-9-17-64(104)91-62(42-49-24-32-53(102)33-25-49)74(114)94-56(15-12-36-88-77(84)85)70(110)98-60(38-44(3)4)72(112)92-54(13-10-34-86-75(80)81)68(108)96-58(66(79)106)40-47-20-28-51(100)29-21-47/h18-33,43-45,54-62,99-102H,6-17,34-42H2,1-5H3,(H2,78,105)(H2,79,106)(H,89,111)(H,90,103)(H,91,104)(H,92,112)(H,93,113)(H,94,114)(H,95,107)(H,96,108)(H,97,109)(H,98,110)(H4,80,81,86)(H4,82,83,87)(H4,84,85,88)/t45-,54-,55-,56-,57-,58-,59-,60-,61-,62-/m0/s1
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| InChIKey |
ZKZDXOKYTXAKHF-DSCYDBDCSA-N
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| 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
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02259, Neuropeptide Y receptor type 1
Protein ID: PT01611, Neuropeptide Y receptor type 2
Protein ID: PT01909, Neuropeptide Y receptor type 4
Protein ID: PT01795, Neuropeptide Y receptor type 5