General Information of the Compound
| Compound ID |
CP0902714
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| Compound Name |
N-[(3beta,5beta,12alpha)-3-[[[[[4,7,10-Tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]amino]acetyl]amino]-12-hydroxy-24-oxocholan-24-yl]-L-glutaminyl-L-tryptophyl-L-alanyl-L-valyl-glycyl-L-histidyl-L-leucyl-L-methioninamide
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| Structure |
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| Formula |
C85H133N19O19S
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| Molecular Weight |
1757.18
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](NC(=O)CNC(=O)CN5CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(C)C)C(N)=O
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| InChI |
InChI=1S/C85H133N19O19S/c1-48(2)34-64(81(121)97-62(77(87)117)23-33-124-9)98-82(122)66(37-55-40-88-47-92-55)96-71(109)42-91-83(123)76(49(3)4)100-78(118)51(6)93-80(120)65(35-52-39-89-61-13-11-10-12-56(52)61)99-79(119)63(19-20-68(86)106)95-69(107)21-14-50(5)58-17-18-59-57-16-15-53-36-54(22-24-84(53,7)60(57)38-67(105)85(58,59)8)94-70(108)41-90-72(110)43-101-25-27-102(44-73(111)112)29-31-104(46-75(115)116)32-30-103(28-26-101)45-74(113)114/h10-13,39-40,47-51,53-54,57-60,62-67,76,89,105H,14-38,41-46H2,1-9H3,(H2,86,106)(H2,87,117)(H,88,92)(H,90,110)(H,91,123)(H,93,120)(H,94,108)(H,95,107)(H,96,109)(H,97,121)(H,98,122)(H,99,119)(H,100,118)(H,111,112)(H,113,114)(H,115,116)/t50-,51+,53-,54+,57+,58-,59+,60+,62+,63+,64+,65+,66+,67+,76+,84+,85-/m1/s1
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| InChIKey |
DWVPHTMQGGUZNH-NDQYMKKPSA-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: PT02814, Gastrin-releasing peptide receptor
Protein ID: PT06389, Neuromedin-B receptor