General Information of the Compound
| Compound ID |
CP0868853
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| Compound Name |
(2S,5S,8S,11S,14S,17S)-2-((1H-imidazol-5-yl)methyl)-1-((S)-2-carbamoylpyrrolidin-1-yl)-14-(3-guanidinopropyl)-5,8-bis(4-hydroxybenzyl)-11-isopropyl-17-(methylamino)-1,4,7,10,13,16-hexaoxo-3,6,9,12,15-pentaazaicosan-20-oic acid
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| Structure |
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| Formula |
C46H65N13O11
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| Molecular Weight |
976.106
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| Canonical SMILES |
CN[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O)C(C)C
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| InChI |
InChI=1S/C46H65N13O11/c1-25(2)38(58-41(66)32(6-4-18-52-46(48)49)54-40(65)31(50-3)16-17-37(62)63)44(69)56-34(21-27-10-14-30(61)15-11-27)42(67)55-33(20-26-8-12-29(60)13-9-26)43(68)57-35(22-28-23-51-24-53-28)45(70)59-19-5-7-36(59)39(47)64/h8-15,23-25,31-36,38,50,60-61H,4-7,16-22H2,1-3H3,(H2,47,64)(H,51,53)(H,54,65)(H,55,67)(H,56,69)(H,57,68)(H,58,66)(H,62,63)(H4,48,49,52)/t31-,32-,33-,34-,35-,36-,38-/m0/s1
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| InChIKey |
QCRARGKDKYQISO-XZLFUWJJSA-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: PT01197, Type-1 angiotensin II receptor
Protein ID: PT04214, Type-1 angiotensin II receptor A