General Information of the Compound
| Compound ID |
CP0403213
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxypentylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxypentylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxypentylidene]amino]-5-carbamimidamido-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-iminopropan-2-yl]pentanimidic acid
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| Synonyms |
CHEMBL413871
H-[Trp-Arg-Nva-Arg-Tyr]3-NH2
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| Structure |
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| Formula |
C111H159N37O18
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| Molecular Weight |
2299.734
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| Canonical SMILES |
CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC)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/C111H159N37O18/c1-4-19-77(136-96(157)80(28-13-46-126-106(114)115)135-92(153)73(112)55-64-58-132-74-25-10-7-22-70(64)74)94(155)140-84(32-17-50-130-110(122)123)100(161)145-87(53-62-36-42-68(150)43-37-62)102(163)148-90(57-66-60-134-76-27-12-9-24-72(66)76)105(166)143-82(30-15-48-128-108(118)119)98(159)138-79(21-6-3)95(156)141-85(33-18-51-131-111(124)125)101(162)146-88(54-63-38-44-69(151)45-39-63)103(164)147-89(56-65-59-133-75-26-11-8-23-71(65)75)104(165)142-81(29-14-47-127-107(116)117)97(158)137-78(20-5-2)93(154)139-83(31-16-49-129-109(120)121)99(160)144-86(91(113)152)52-61-34-40-67(149)41-35-61/h7-12,22-27,34-45,58-60,73,77-90,132-134,149-151H,4-6,13-21,28-33,46-57,112H2,1-3H3,(H2,113,152)(H,135,153)(H,136,157)(H,137,158)(H,138,159)(H,139,154)(H,140,155)(H,141,156)(H,142,165)(H,143,166)(H,144,160)(H,145,161)(H,146,162)(H,147,164)(H,148,163)(H4,114,115,126)(H4,116,117,127)(H4,118,119,128)(H4,120,121,129)(H4,122,123,130)(H4,124,125,131)/t73-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-/m0/s1
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| InChIKey |
DRBRBJSYRQHXHE-TWUBVJIJSA-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
Clinical Information about the Compound