General Information of the Compound
| Compound ID |
CP0868835
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| Compound Name |
(6S,9S,12S,15S)-15-((S)-1-((S)-2-carbamoylpyrrolidin-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-ylcarbamoyl)-6-(3-guanidinopropyl)-12-(4-hydroxybenzyl)-9-isopropyl-4,7,10,13-tetraoxo-2,5,8,11,14-pentaazaoctadecan-18-oic acid
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| Structure |
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| Formula |
C39H59N13O10
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| Molecular Weight |
869.982
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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](CCC(=O)O)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/C39H59N13O10/c1-21(2)32(51-35(59)25(47-30(54)19-43-3)6-4-14-45-39(41)42)37(61)49-27(16-22-8-10-24(53)11-9-22)36(60)48-26(12-13-31(55)56)34(58)50-28(17-23-18-44-20-46-23)38(62)52-15-5-7-29(52)33(40)57/h8-11,18,20-21,25-29,32,43,53H,4-7,12-17,19H2,1-3H3,(H2,40,57)(H,44,46)(H,47,54)(H,48,60)(H,49,61)(H,50,58)(H,51,59)(H,55,56)(H4,41,42,45)/t25-,26-,27-,28-,29-,32-/m0/s1
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| InChIKey |
LMKQHSNXGWUGOQ-CEQHRARPSA-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