General Information of the Compound
| Compound ID |
CP0868852
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| Compound Name |
(S)-1-((6S,9S,12S,15S,18S)-18-((1H-imidazol-5-yl)methyl)-15-(4-aminobutyl)-6-(3-guanidinopropyl)-12-(4-hydroxybenzyl)-9-isopropyl-4,7,10,13,16-pentaoxo-2,5,8,11,14,17-hexaazanonadecane)pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C40H64N14O8
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| Molecular Weight |
869.042
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| Canonical SMILES |
CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O)C(C)C
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| InChI |
InChI=1S/C40H64N14O8/c1-23(2)33(53-36(59)27(49-32(56)21-45-3)9-6-16-47-40(43)44)38(61)51-29(18-24-11-13-26(55)14-12-24)37(60)50-28(8-4-5-15-41)35(58)52-30(19-25-20-46-22-48-25)39(62)54-17-7-10-31(54)34(42)57/h11-14,20,22-23,27-31,33,45,55H,4-10,15-19,21,41H2,1-3H3,(H2,42,57)(H,46,48)(H,49,56)(H,50,60)(H,51,61)(H,52,58)(H,53,59)(H4,43,44,47)/t27-,28-,29-,30-,31-,33-/m0/s1
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| InChIKey |
BMVQKFSALBOKAG-YYTVJKPMSA-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