General Information of the Compound
| Compound ID |
CP0887748
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| Compound Name |
(2S,5S,8S,11S,14S,17S)-2-((1H-imidazol-5-yl)methyl)-17-amino-5-sec-butyl-1-(2-(carboxymethylcarbamoyl)pyrrolidin-1-yl)-14-(3-guanidinopropyl)-8-(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 |
C43H65N13O12
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| Molecular Weight |
956.072
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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)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O
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| InChI |
InChI=1S/C43H65N13O12/c1-5-23(4)35(41(67)53-30(17-25-19-47-21-50-25)42(68)56-15-7-9-31(56)39(65)49-20-33(60)61)55-38(64)29(16-24-10-12-26(57)13-11-24)52-40(66)34(22(2)3)54-37(63)28(8-6-14-48-43(45)46)51-36(62)27(44)18-32(58)59/h10-13,19,21-23,27-31,34-35,57H,5-9,14-18,20,44H2,1-4H3,(H,47,50)(H,49,65)(H,51,62)(H,52,66)(H,53,67)(H,54,63)(H,55,64)(H,58,59)(H,60,61)(H4,45,46,48)/t23-,27-,28-,29-,30-,31-,34-,35-/m0/s1
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| InChIKey |
LHGCUVPUBNGERS-FVSPLASQSA-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