General Information of the Compound
| Compound ID |
CP0954059
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| Compound Name |
(S)-1-((6S,9S,12S,15S,18S)-18-((1H-imidazol-5-yl)methyl)-6-(3-guanidinopropyl)-12-(4-hydroxybenzyl)-9,15-diisopropyl-4,7,10,13,16-pentaoxo-2,5,8,11,14,17-hexaazanonadecane)pyrrolidine-2-carboxylic acid
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| Structure |
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| Formula |
C39H60N12O9
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| Molecular Weight |
840.984
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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(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C)C(C)C
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| InChI |
InChI=1S/C39H60N12O9/c1-21(2)31(49-33(54)26(46-30(53)19-42-5)8-6-14-44-39(40)41)35(56)47-27(16-23-10-12-25(52)13-11-23)34(55)50-32(22(3)4)36(57)48-28(17-24-18-43-20-45-24)37(58)51-15-7-9-29(51)38(59)60/h10-13,18,20-22,26-29,31-32,42,52H,6-9,14-17,19H2,1-5H3,(H,43,45)(H,46,53)(H,47,56)(H,48,57)(H,49,54)(H,50,55)(H,59,60)(H4,40,41,44)/t26-,27-,28-,29-,31-,32-/m0/s1
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| InChIKey |
YGVLEJYAUJVGTO-NQPKZJONSA-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