General Information of the Compound
| Compound ID |
CP0874476
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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-pentaazanonadecan-19-oic acid
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| Structure |
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| Formula |
C44H61N13O11
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| Molecular Weight |
948.052
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](N)CC(=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/C44H61N13O11/c1-23(2)36(56-39(64)30(5-3-15-50-44(47)48)52-38(63)29(45)20-35(60)61)42(67)54-32(18-25-9-13-28(59)14-10-25)40(65)53-31(17-24-7-11-27(58)12-8-24)41(66)55-33(19-26-21-49-22-51-26)43(68)57-16-4-6-34(57)37(46)62/h7-14,21-23,29-34,36,58-59H,3-6,15-20,45H2,1-2H3,(H2,46,62)(H,49,51)(H,52,63)(H,53,65)(H,54,67)(H,55,66)(H,56,64)(H,60,61)(H4,47,48,50)/t29-,30+,31+,32+,33+,34+,36+/m1/s1
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| InChIKey |
CFEPMZMIVXUYTF-ZHRVNZTCSA-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