General Information of the Compound
| Compound ID |
CP0944231
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| Compound Name |
(R)-2-((S)-1-((6S,9S,12S,15S,18S)-18-((1H-imidazol-5-yl)methyl)-1-amino-15-sec-butyl-12-(4-hydroxybenzyl)-1-imino-9-isopropyl-7,10,13,16-tetraoxo-6-(2-(piperidin-1-yl)acetamido)-2,8,11,14,17-pentaazanonadecane)pyrrolidine-2-carboxamido)propanoic acid
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| Structure |
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| Formula |
C47H73N13O10
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| Molecular Weight |
980.182
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN1CCCCC1)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/C47H73N13O10/c1-6-28(4)39(44(67)56-35(23-31-24-50-26-52-31)45(68)60-21-11-13-36(60)42(65)53-29(5)46(69)70)58-41(64)34(22-30-14-16-32(61)17-15-30)55-43(66)38(27(2)3)57-40(63)33(12-10-18-51-47(48)49)54-37(62)25-59-19-8-7-9-20-59/h14-17,24,26-29,33-36,38-39,61H,6-13,18-23,25H2,1-5H3,(H,50,52)(H,53,65)(H,54,62)(H,55,66)(H,56,67)(H,57,63)(H,58,64)(H,69,70)(H4,48,49,51)/t28-,29+,33-,34-,35-,36-,38-,39-/m0/s1
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| InChIKey |
YRZZHONLBNSKPO-VHHQQZSLSA-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