General Information of the Compound
| Compound ID |
CP0850910
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| Compound Name |
N-[(3beta,5beta,7alpha,12alpha)-3-[[[[[4,7,10-Tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-l-yl]acetyl]amino]acetyl]amino]-7,12-dihydroxy-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 |
C85H133N19O20S
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| Molecular Weight |
1773.179
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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]3[C@H](O)C[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/C85H133N19O20S/c1-47(2)32-62(81(122)97-60(77(87)118)21-31-125-9)98-82(123)64(36-54-39-88-46-92-54)96-70(110)41-91-83(124)76(48(3)4)100-78(119)50(6)93-80(121)63(33-51-38-89-59-13-11-10-12-55(51)59)99-79(120)61(17-18-67(86)107)95-68(108)19-14-49(5)56-15-16-57-75-58(37-66(106)85(56,57)8)84(7)22-20-53(34-52(84)35-65(75)105)94-69(109)40-90-71(111)42-101-23-25-102(43-72(112)113)27-29-104(45-74(116)117)30-28-103(26-24-101)44-73(114)115/h10-13,38-39,46-50,52-53,56-58,60-66,75-76,89,105-106H,14-37,40-45H2,1-9H3,(H2,86,107)(H2,87,118)(H,88,92)(H,90,111)(H,91,124)(H,93,121)(H,94,109)(H,95,108)(H,96,110)(H,97,122)(H,98,123)(H,99,120)(H,100,119)(H,112,113)(H,114,115)(H,116,117)/t49-,50+,52+,53+,56-,57+,58+,60+,61+,62+,63+,64+,65-,66+,75+,76+,84+,85-/m1/s1
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| InChIKey |
DMQITQFXYXFGRE-PJEFTYQBSA-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