General Information of the Compound
| Compound ID |
CP0874454
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| Compound Name |
(S)-2-((S)-1-((6S,9S,12S,15S,18S)-18-((1H-imidazol-5-yl)methyl)-12-(3,4-dihydroxybenzyl)-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 |
C42H65N13O12
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| Molecular Weight |
944.061
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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(O)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/C42H65N13O12/c1-21(2)33(53-35(59)26(50-32(58)19-45-5)9-7-13-47-42(43)44)38(62)51-27(15-24-11-12-30(56)31(57)16-24)36(60)54-34(23(4)67-6)39(63)52-28(17-25-18-46-20-48-25)40(64)55-14-8-10-29(55)37(61)49-22(3)41(65)66/h11-12,16,18,20-23,26-29,33-34,45,56-57H,7-10,13-15,17,19H2,1-6H3,(H,46,48)(H,49,61)(H,50,58)(H,51,62)(H,52,63)(H,53,59)(H,54,60)(H,65,66)(H4,43,44,47)/t22-,23+,26-,27-,28-,29-,33-,34-/m0/s1
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| InChIKey |
LNZIQPZRGAENQU-LUQQSYEESA-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