General Information of the Compound
| Compound ID |
CP0887739
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| Compound Name |
(R)-2-((S)-1-((6S,9S,12S,15S,18S)-18-((1H-imidazol-5-yl)methyl)-15-sec-butyl-12-(2,6-difluoro-4-hydroxybenzyl)-6-(3-guanidinopropyl)-9-isopropyl-4,7,10,13,16-pentaoxo-2,5,8,11,14,17-hexaazanonadecane)pyrrolidine-2-carboxamido)propanoic acid
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| Structure |
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| Formula |
C43H65F2N13O10
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| Molecular Weight |
962.07
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c(F)cc(O)cc1F)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
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| InChI |
InChI=1S/C43H65F2N13O10/c1-7-22(4)35(40(65)55-31(14-24-18-49-20-51-24)41(66)58-13-9-11-32(58)38(63)52-23(5)42(67)68)57-37(62)30(17-26-27(44)15-25(59)16-28(26)45)54-39(64)34(21(2)3)56-36(61)29(53-33(60)19-48-6)10-8-12-50-43(46)47/h15-16,18,20-23,29-32,34-35,48,59H,7-14,17,19H2,1-6H3,(H,49,51)(H,52,63)(H,53,60)(H,54,64)(H,55,65)(H,56,61)(H,57,62)(H,67,68)(H4,46,47,50)/t22-,23+,29-,30-,31-,32-,34-,35-/m0/s1
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| InChIKey |
MTGSOEVXAGMOAH-KNPWEDGTSA-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