General Information of the Compound
| Compound ID |
CP0947199
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| Compound Name |
(R)-2-((S)-1-((6S,9S,12S,15S,18S)-18-((1H-imidazol-5-yl)methyl)-12-(4-(allyloxy)benzyl)-15-sec-butyl-6-(3-guanidinopropyl)-9-isopropyl-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 |
C46H71N13O10
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| Molecular Weight |
966.155
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| Canonical SMILES |
C=CCOc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(=O)O)[C@@H](C)CC)cc1
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| InChI |
InChI=1S/C46H71N13O10/c1-8-20-69-31-16-14-29(15-17-31)21-33(55-42(64)37(26(3)4)57-39(61)32(54-36(60)24-49-7)12-10-18-51-46(47)48)40(62)58-38(27(5)9-2)43(65)56-34(22-30-23-50-25-52-30)44(66)59-19-11-13-35(59)41(63)53-28(6)45(67)68/h8,14-17,23,25-28,32-35,37-38,49H,1,9-13,18-22,24H2,2-7H3,(H,50,52)(H,53,63)(H,54,60)(H,55,64)(H,56,65)(H,57,61)(H,58,62)(H,67,68)(H4,47,48,51)/t27-,28+,32-,33-,34-,35-,37-,38-/m0/s1
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| InChIKey |
DKENMTBREXVSED-ZHAIKXSGSA-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