General Information of the Compound
| Compound ID |
CP0887746
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| Compound Name |
(2S,5S,8S,11S,14S,17S)-2-((1H-imidazol-5-yl)methyl)-5-benzyl-1-((S)-2-carbamoylpyrrolidin-1-yl)-14-(3-guanidinopropyl)-8-(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 |
C46H65N13O10
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| Molecular Weight |
960.107
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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](Cc1ccccc1)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/C46H65N13O10/c1-26(2)38(58-41(65)32(11-7-19-52-46(48)49)54-40(64)31(50-3)17-18-37(61)62)44(68)56-34(22-28-13-15-30(60)16-14-28)42(66)55-33(21-27-9-5-4-6-10-27)43(67)57-35(23-29-24-51-25-53-29)45(69)59-20-8-12-36(59)39(47)63/h4-6,9-10,13-16,24-26,31-36,38,50,60H,7-8,11-12,17-23H2,1-3H3,(H2,47,63)(H,51,53)(H,54,64)(H,55,66)(H,56,68)(H,57,67)(H,58,65)(H,61,62)(H4,48,49,52)/t31-,32-,33-,34-,35-,36-,38-/m0/s1
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| InChIKey |
YCWBWJRUTCHQOD-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