General Information of the Compound
| Compound ID |
CP0913665
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| Compound Name |
(2S,5S,8S,11S,14S,17S)-2-((1H-imidazol-5-yl)methyl)-17-amino-5-benzyl-1-((S)-2-carbamoylpyrrolidin-1-yl)-14-(3-guanidinopropyl)-8-(4-hydroxybenzyl)-11-isopropyl-1,4,7,10,13,16-hexaoxo-3,6,9,12,15-pentaazaicosan-20-oic acid
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| Structure |
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| Formula |
C45H63N13O10
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| Molecular Weight |
946.08
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O
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| InChI |
InChI=1S/C45H63N13O10/c1-25(2)37(57-40(64)31(10-6-18-51-45(48)49)53-39(63)30(46)16-17-36(60)61)43(67)55-33(21-27-12-14-29(59)15-13-27)41(65)54-32(20-26-8-4-3-5-9-26)42(66)56-34(22-28-23-50-24-52-28)44(68)58-19-7-11-35(58)38(47)62/h3-5,8-9,12-15,23-25,30-35,37,59H,6-7,10-11,16-22,46H2,1-2H3,(H2,47,62)(H,50,52)(H,53,63)(H,54,65)(H,55,67)(H,56,66)(H,57,64)(H,60,61)(H4,48,49,51)/t30-,31-,32-,33-,34-,35-,37-/m0/s1
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| InChIKey |
OQKVDZHOXOCBIO-JAPLIAJXSA-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