General Information of the Compound
| Compound ID |
CP0868856
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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)-N-((2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl)pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C45H72N14O9
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| Molecular Weight |
953.16
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(C)C)C(N)=O
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| InChI |
InChI=1S/C45H72N14O9/c1-8-26(6)37(38(46)62)58-41(65)33-12-10-18-59(33)44(68)32(20-28-21-50-23-52-28)55-43(67)36(25(4)5)57-40(64)31(19-27-13-15-29(60)16-14-27)54-42(66)35(24(2)3)56-39(63)30(53-34(61)22-49-7)11-9-17-51-45(47)48/h13-16,21,23-26,30-33,35-37,49,60H,8-12,17-20,22H2,1-7H3,(H2,46,62)(H,50,52)(H,53,61)(H,54,66)(H,55,67)(H,56,63)(H,57,64)(H,58,65)(H4,47,48,51)/t26-,30-,31-,32-,33-,35-,36-,37-/m0/s1
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| InChIKey |
JLPKWLWMLMLBRK-URQAAJBBSA-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