General Information of the Compound
| Compound ID |
CP0887747
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| Compound Name |
(S)-2-((S)-1-((6S,9S,12S,15S,18S)-18-((1H-imidazol-5-yl)methyl)-12-(3-fluoro-4-hydroxybenzyl)-6-(3-guanidinopropyl)-9-isopropyl-15-((R)-1-methoxyethyl)-4,7,10,13,16-pentaoxo-2,5,8,11,14,17-hexaazanonadecane)pyrrolidine-2-carboxamido)propanoic acid
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| Structure |
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| Formula |
C42H64FN13O11
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| Molecular Weight |
946.052
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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)c(F)c1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)[C@@H](C)OC)C(C)C
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| InChI |
InChI=1S/C42H64FN13O11/c1-21(2)33(54-35(59)27(51-32(58)19-46-5)9-7-13-48-42(44)45)38(62)52-28(16-24-11-12-31(57)26(43)15-24)36(60)55-34(23(4)67-6)39(63)53-29(17-25-18-47-20-49-25)40(64)56-14-8-10-30(56)37(61)50-22(3)41(65)66/h11-12,15,18,20-23,27-30,33-34,46,57H,7-10,13-14,16-17,19H2,1-6H3,(H,47,49)(H,50,61)(H,51,58)(H,52,62)(H,53,63)(H,54,59)(H,55,60)(H,65,66)(H4,44,45,48)/t22-,23+,27-,28-,29-,30-,33-,34-/m0/s1
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| InChIKey |
BNXBLRYANBYHGI-ZLNBOQQZSA-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