General Information of the Compound
| Compound ID |
CP0438322
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| Compound Name |
(3S,9S,12S,18S,24S,27S)-24-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]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-9-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]-3,18-bis[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2,6,11,17,21,26-hexaoxo-1,7,10,16,22,25-hexazatricyclo[25.3.0.012,16]triacontane-9,24-dicarboxamide
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| Structure |
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| Formula |
C104H156N28O24
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| Molecular Weight |
2182.564
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| Canonical SMILES |
CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=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](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)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
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| InChI |
InChI=1S/C104H156N28O24/c1-11-55(7)83(105)99(153)121-69-37-39-81(137)115-51-77(95(149)127-75(49-61-25-33-65(135)34-26-61)92(146)118-58(10)88(142)125-74(46-54(5)6)93(147)119-67(17-13-41-113-103(109)110)89(143)124-72(86(108)140)48-60-23-31-64(134)32-24-60)129-97(151)79-19-15-43-131(79)101(155)70(122-100(154)84(106)56(8)12-2)38-40-82(138)116-52-78(130-98(152)80-20-16-44-132(80)102(69)156)96(150)128-76(50-62-27-35-66(136)36-28-62)94(148)120-68(18-14-42-114-104(111)112)90(144)126-73(45-53(3)4)91(145)117-57(9)87(141)123-71(85(107)139)47-59-21-29-63(133)30-22-59/h21-36,53-58,67-80,83-84,133-136H,11-20,37-52,105-106H2,1-10H3,(H2,107,139)(H2,108,140)(H,115,137)(H,116,138)(H,117,145)(H,118,146)(H,119,147)(H,120,148)(H,121,153)(H,122,154)(H,123,141)(H,124,143)(H,125,142)(H,126,144)(H,127,149)(H,128,150)(H,129,151)(H,130,152)(H4,109,110,113)(H4,111,112,114)/t55-,56-,57-,58-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,83-,84-/m0/s1
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| InChIKey |
QCHKYAFGYQJJQV-IMPZIEOJSA-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