General Information of the Compound
| Compound ID |
CP0392754
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S,5S,8S,11S,14S,17S,26S,29S,32S)-32-(4-aminobutyl)-26-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-14-(2-amino-2-oxoethyl)-11-[(2S)-butan-2-yl]-2-(3-carbamimidamidopropyl)-29-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-5-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,23,27,30,33,40-decaoxo-1,4,7,10,13,16,22,28,31,34-decazacyclotetracontane-17-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
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| Structure |
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| Formula |
C102H160N32O26
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| Molecular Weight |
2250.6
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
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| InChI |
InChI=1S/C102H160N32O26/c1-6-54(3)81-96(156)129-74(50-78(106)141)93(153)124-67(91(151)132-82(55(4)7-2)97(157)134-83(56(5)136)98(158)126-69(22-17-45-118-102(111)112)87(147)125-70(36-38-77(105)140)89(149)123-68(21-16-44-117-101(109)110)88(148)130-75(99(159)160)48-59-28-34-63(139)35-29-59)19-11-14-41-114-79(142)39-37-71(121-84(144)64(104)46-57-24-30-61(137)31-25-57)90(150)131-76(52-135)95(155)122-65(18-10-12-40-103)85(145)115-42-13-8-9-23-80(143)120-66(20-15-43-116-100(107)108)86(146)128-73(49-60-51-113-53-119-60)92(152)127-72(94(154)133-81)47-58-26-32-62(138)33-27-58/h24-35,51,53-56,64-76,81-83,135-139H,6-23,36-50,52,103-104H2,1-5H3,(H2,105,140)(H2,106,141)(H,113,119)(H,114,142)(H,115,145)(H,120,143)(H,121,144)(H,122,155)(H,123,149)(H,124,153)(H,125,147)(H,126,158)(H,127,152)(H,128,146)(H,129,156)(H,130,148)(H,131,150)(H,132,151)(H,133,154)(H,134,157)(H,159,160)(H4,107,108,116)(H4,109,110,117)(H4,111,112,118)/t54-,55-,56+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,81-,82-,83-/m0/s1
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| InChIKey |
ROSXYSDJZUJAFR-QCETVNLESA-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: PT01909, Neuropeptide Y receptor type 4