General Information of the Compound
| Compound ID |
CP0446417
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| Compound Name |
1229U91
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| Synonyms |
[125I]1229U91
[125I]GR231118
[125I]GW1229
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| Structure |
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| Formula |
C110H170N34O24
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| Molecular Weight |
2352.784
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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](CCCNC(N)=N)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](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
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| InChI |
InChI=1S/C110H170N34O24/c1-9-59(7)87(111)103(165)133-73-39-41-85(149)127-55-81(99(161)139-79(53-63-27-35-67(147)36-28-63)97(159)131-71(19-13-45-125-109(119)120)93(155)137-77(49-57(3)4)95(157)129-69(17-11-43-123-107(115)116)91(153)135-75(89(113)151)51-61-23-31-65(145)32-24-61)142-102(164)84-22-16-48-144(84)106(168)74(134-104(166)88(112)60(8)10-2)40-42-86(150)128-56-82(141-101(163)83-21-15-47-143(83)105(73)167)100(162)140-80(54-64-29-37-68(148)38-30-64)98(160)132-72(20-14-46-126-110(121)122)94(156)138-78(50-58(5)6)96(158)130-70(18-12-44-124-108(117)118)92(154)136-76(90(114)152)52-62-25-33-66(146)34-26-62/h23-38,57-60,69-84,87-88,145-148H,9-22,39-56,111-112H2,1-8H3,(H2,113,151)(H2,114,152)(H,127,149)(H,128,150)(H,129,157)(H,130,158)(H,131,159)(H,132,160)(H,133,165)(H,134,166)(H,135,153)(H,136,154)(H,137,155)(H,138,156)(H,139,161)(H,140,162)(H,141,163)(H,142,164)(H4,115,116,123)(H4,117,118,124)(H4,119,120,125)(H4,121,122,126)/t59-,60-,69-,70-,71-,72-,73-,74+,75-,76-,77-,78-,79-,80-,81-,82+,83-,84-,87-,88-/m0/s1
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| InChIKey |
RJRBRCCJETZJLT-VHUVHYDGSA-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: PT01909, Neuropeptide Y receptor type 4
Clinical Information about the Compound