General Information of the Compound
| Compound ID |
CP0887744
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| Compound Name |
(2S,5S,8S,11S,14S,17R)-2-((1H-imidazol-5-yl)methyl)-17-amino-1-((S)-2-carbamoylpyrrolidin-1-yl)-14-(3-guanidinopropyl)-5,8-bis(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 |
C45H63N13O11
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| Molecular Weight |
962.079
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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](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O
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| InChI |
InChI=1S/C45H63N13O11/c1-24(2)37(57-40(65)31(5-3-17-51-45(48)49)53-39(64)30(46)15-16-36(61)62)43(68)55-33(20-26-9-13-29(60)14-10-26)41(66)54-32(19-25-7-11-28(59)12-8-25)42(67)56-34(21-27-22-50-23-52-27)44(69)58-18-4-6-35(58)38(47)63/h7-14,22-24,30-35,37,59-60H,3-6,15-21,46H2,1-2H3,(H2,47,63)(H,50,52)(H,53,64)(H,54,66)(H,55,68)(H,56,67)(H,57,65)(H,61,62)(H4,48,49,51)/t30-,31+,32+,33+,34+,35+,37+/m1/s1
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| InChIKey |
MFKLABRPOAGSME-DXGDDUEYSA-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