General Information of the Compound
| Compound ID |
CP0537487
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| Compound Name |
(5R,15R,18R,21R,27R,30R,33S,36R,46R)-46-amino-15-(2-amino-2-oxoethyl)-30,36-dibenzyl-18,27-bis[3-(diaminomethylideneamino)propyl]-52-(hexadecylsulfanylmethyl)-33-(2-methylpropyl)-7,14,17,20,26,29,32,35,38,45-decaoxo-3,48-dithia-6,13,16,19,25,28,31,34,37,44-decazatricyclo[48.3.1.021,25]tetrapentaconta-1(53),50(54),51-triene-5-carboxamide
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| Structure |
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| Formula |
C88H141N19O12S3
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| Molecular Weight |
1753.418
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| Canonical SMILES |
CCCCCCCCCCCCCCCCSCc1cc2CSC[C@H](N)C(=O)NCCCCCC(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@H](CCCNC(N)=N)C(=O)N3CCC[C@@H]3C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CC(N)=O)C(=O)NCCCCCC(=O)N[C@@H](CSCc(c1)c2)C(N)=O
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| InChI |
InChI=1S/C88H141N19O12S3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-29-47-120-55-63-49-64-51-65(50-63)57-122-59-73(78(91)111)101-77(110)41-26-20-28-43-97-80(113)72(54-75(90)108)106-81(114)67(37-30-44-98-87(92)93)102-85(118)74-39-32-46-107(74)86(119)68(38-31-45-99-88(94)95)103-84(117)71(53-62-35-23-18-24-36-62)105-82(115)69(48-60(2)3)104-83(116)70(52-61-33-21-17-22-34-61)100-76(109)40-25-19-27-42-96-79(112)66(89)58-121-56-64/h17-18,21-24,33-36,49-51,60,66-74H,4-16,19-20,25-32,37-48,52-59,89H2,1-3H3,(H2,90,108)(H2,91,111)(H,96,112)(H,97,113)(H,100,109)(H,101,110)(H,102,118)(H,103,117)(H,104,116)(H,105,115)(H,106,114)(H4,92,93,98)(H4,94,95,99)/t66-,67+,68+,69-,70+,71+,72+,73-,74+/m0/s1
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| InChIKey |
GZODPDQDUVZUPV-AQVRSVHISA-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: PT02993, Neuromedin-U receptor 1
Protein ID: PT04426, Neuromedin-U receptor 2