General Information of the Compound
| Compound ID |
CP0468136
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| Compound Name |
(5R,15R,18R,21R,32R,35R,38S,41R,51R)-51-amino-15-(2-amino-2-oxoethyl)-35,41-dibenzyl-18,32-bis[3-(diaminomethylideneamino)propyl]-57-(hexadecylsulfanylmethyl)-38-(2-methylpropyl)-7,14,17,20,31,34,37,40,43,50-decaoxo-3,53-dithia-6,13,16,19,30,33,36,39,42,49-decazatetracyclo[53.3.1.021,30.023,28]nonapentaconta-1(58),23,25,27,55(59),56-hexaene-5-carboxamide
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| Structure |
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| Formula |
C93H143N19O12S3
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| Molecular Weight |
1815.489
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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)N3Cc4ccccc4C[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/C93H143N19O12S3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-31-48-125-58-66-50-67-52-68(51-66)60-127-62-78(83(96)116)106-82(115)43-26-20-30-45-102-85(118)77(56-80(95)113)111-86(119)72(40-32-46-103-92(97)98)107-90(123)79-55-69-38-27-28-39-70(69)57-112(79)91(124)73(41-33-47-104-93(99)100)108-89(122)76(54-65-36-23-18-24-37-65)110-87(120)74(49-63(2)3)109-88(121)75(53-64-34-21-17-22-35-64)105-81(114)42-25-19-29-44-101-84(117)71(94)61-126-59-67/h17-18,21-24,27-28,34-39,50-52,63,71-79H,4-16,19-20,25-26,29-33,40-49,53-62,94H2,1-3H3,(H2,95,113)(H2,96,116)(H,101,117)(H,102,118)(H,105,114)(H,106,115)(H,107,123)(H,108,122)(H,109,121)(H,110,120)(H,111,119)(H4,97,98,103)(H4,99,100,104)/t71-,72+,73+,74-,75+,76+,77+,78-,79+/m0/s1
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| InChIKey |
QBPOJXGUXCLADT-VYPLDSPGSA-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