General Information of the Compound
| Compound ID |
CP0487517
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| Compound Name |
5-[12-[[(5S)-6-[[(2S)-3-(1-benzyl-3-methylimidazol-1-ium-4-yl)-1-[(1-methylpiperidin-4-yl)amino]-1-oxopropan-2-yl]amino]-5-[[2-(2-imino-3-methyl-1,3-thiazol-4-yl)acetyl]amino]-6-oxohexyl]carbamoylamino]dodecylsulfonyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate
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| Structure |
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| Formula |
C72H101N12O10S3+
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| Molecular Weight |
1390.875
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| Canonical SMILES |
CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)CCCCCCCCCCCCNC(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CCN(C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC
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| InChI |
InChI=1S/C72H100N12O10S3/c1-8-83(9-2)54-30-33-59-64(44-54)94-65-45-55(84(10-3)11-4)31-34-60(65)68(59)61-35-32-58(47-66(61)97(91,92)93)96(89,90)42-26-19-17-15-13-12-14-16-18-24-38-74-72(88)75-39-25-23-29-62(77-67(85)46-57-50-95-71(73)81(57)7)69(86)78-63(70(87)76-53-36-40-79(5)41-37-53)43-56-49-82(51-80(56)6)48-52-27-21-20-22-28-52/h20-22,27-28,30-35,44-45,47,49-51,53,62-63,73H,8-19,23-26,29,36-43,46,48H2,1-7H3,(H4-2,74,75,76,77,78,85,86,87,88,91,92,93)/p+1/t62-,63-/m0/s1
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| InChIKey |
NRGRXSJEBMTDCF-NTGUUYCISA-O
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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: PT05078, Apelin receptor
Protein ID: PT06297, Apelin receptor