General Information of the Compound
| Compound ID |
CP0868836
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| Compound Name |
(S)-1-((6S,9S,12S,15R,18S)-18-((1H-imidazol-5-yl)methyl)-6-(3-guanidinopropyl)-12-(4-hydroxybenzyl)-9-isopropyl-15-methyl-4,7,10,13,16-pentaoxo-2,5,8,11,14,17-hexaazanonadecane)pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C37H57N13O8
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| Molecular Weight |
811.946
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| Canonical SMILES |
CNCC(=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](C)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/C37H57N13O8/c1-20(2)30(49-33(55)25(46-29(52)18-41-4)7-5-13-43-37(39)40)35(57)47-26(15-22-9-11-24(51)12-10-22)34(56)45-21(3)32(54)48-27(16-23-17-42-19-44-23)36(58)50-14-6-8-28(50)31(38)53/h9-12,17,19-21,25-28,30,41,51H,5-8,13-16,18H2,1-4H3,(H2,38,53)(H,42,44)(H,45,56)(H,46,52)(H,47,57)(H,48,54)(H,49,55)(H4,39,40,43)/t21-,25+,26+,27+,28+,30+/m1/s1
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| InChIKey |
OMXYWICFKFDXST-VVPQYXBXSA-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