General Information of the Compound
| Compound ID |
CP0867360
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| Compound Name |
5-(N-(12-(3-((S)-6-((S)-3-(1-benzyl-3-methyl-1H-imidazol-3-ium-4-yl)-1-(1-methylpiperidinium-4-ylamino)-1-oxopropan-2-ylamino)-5-(2-(2-iminio-3-methyl-2,3-dihydrothiazol-4-yl)acetamido)-6-oxohexyl)ureido)dodecyl)sulfamoyl)-2-(6-(diethylamino)-3-(diethyliminio)-3H-xanthen-9-yl)benzenesulfonate
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| Structure |
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| Formula |
C72H102N13O10S3+
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| Molecular Weight |
1405.89
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| Canonical SMILES |
CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCCCCCCCCNC(=O)NCCCC[C@H](NC(=O)Cc4csc(=N)n4C)C(=O)N[C@@H](Cc4cn(Cc5ccccc5)c[n+]4C)C(=O)NC4CCN(C)CC4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
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| InChI |
InChI=1S/C72H101N13O10S3/c1-8-84(9-2)54-30-33-59-64(44-54)95-65-45-55(85(10-3)11-4)31-34-60(65)68(59)61-35-32-58(47-66(61)98(92,93)94)97(90,91)76-40-25-19-17-15-13-12-14-16-18-24-38-74-72(89)75-39-26-23-29-62(78-67(86)46-57-50-96-71(73)82(57)7)69(87)79-63(70(88)77-53-36-41-80(5)42-37-53)43-56-49-83(51-81(56)6)48-52-27-21-20-22-28-52/h20-22,27-28,30-35,44-45,47,49-51,53,62-63,73,76H,8-19,23-26,29,36-43,46,48H2,1-7H3,(H4-2,74,75,77,78,79,86,87,88,89,92,93,94)/p+1/t62-,63-/m0/s1
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| InChIKey |
KUDFPXVGQHWSJN-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: PT06297, Apelin receptor
Protein ID: PT05078, Apelin receptor
Protein ID: PT01197, Type-1 angiotensin II receptor