General Information of the Compound
| Compound ID |
CP0402826
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| Compound Name |
(2S,5R,8R,17S)-17-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(3S)-1-amino-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-carbamimidamido-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl-methylamino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-2-(3-amino-3-oxopropyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,11,18-tetraoxo-1,4,7,12-tetrazacyclooctadecane-8-carboxamide
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| Structure |
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| Formula |
C107H167N33O27
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| Molecular Weight |
2347.717
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]1CCCCNC(=O)CC[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC1=O)C(N)=O)C(=O)N[C@@H](CC(N)=O)C(C)=O
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| InChI |
InChI=1S/C107H167N33O27/c1-13-55(7)84(101(164)129-73(58(10)142)49-82(109)148)137-98(161)77(47-62-26-32-66(146)33-27-62)133-97(160)78(48-63-50-117-52-122-63)134-93(156)72(38-42-121-106(115)116)127-94(157)74(43-53(3)4)130-88(151)57(9)123-99(162)79(51-141)135-96(159)76(46-61-24-30-65(145)31-25-61)132-95(158)75(45-60-22-28-64(144)29-23-60)131-91(154)70(21-18-41-120-105(113)114)136-107(167)140(12)80(44-54(5)6)100(163)138-85(56(8)14-2)102(165)139-86(59(11)143)103(166)128-68-19-15-16-39-118-83(149)37-35-67(87(110)150)124-89(152)69(20-17-40-119-104(111)112)125-92(155)71(126-90(68)153)34-36-81(108)147/h22-33,50,52-57,59,67-80,84-86,141,143-146H,13-21,34-49,51H2,1-12H3,(H2,108,147)(H2,109,148)(H2,110,150)(H,117,122)(H,118,149)(H,123,162)(H,124,152)(H,125,155)(H,126,153)(H,127,157)(H,128,166)(H,129,164)(H,130,151)(H,131,154)(H,132,158)(H,133,160)(H,134,156)(H,135,159)(H,136,167)(H,137,161)(H,138,163)(H,139,165)(H4,111,112,119)(H4,113,114,120)(H4,115,116,121)/t55-,56-,57-,59+,67+,68-,69+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,84-,85-,86-/m0/s1
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| InChIKey |
HHNYCQXWIOPTNW-HEARAVIVSA-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