General Information of the Compound
| Compound ID |
CP0891301
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| Compound Name |
(2S,3S)-2-((S)-1-((6S,9S,12S,15S,18S)-18-((1H-imidazol-5-yl)methyl)-6-(3-guanidinopropyl)-12,15-bis(4-hydroxybenzyl)-9-isopropyl-4,7,10,13,16-pentaoxo-2,5,8,11,14,17-hexaazanonadecane)pyrrolidine-2-carboxamido)-3-methylpentanoic acid
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| Structure |
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| Formula |
C49H71N13O11
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| Molecular Weight |
1018.187
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)O
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| InChI |
InChI=1S/C49H71N13O11/c1-6-28(4)41(48(72)73)61-45(69)38-10-8-20-62(38)47(71)37(23-31-24-53-26-55-31)59-44(68)35(21-29-11-15-32(63)16-12-29)57-43(67)36(22-30-13-17-33(64)18-14-30)58-46(70)40(27(2)3)60-42(66)34(56-39(65)25-52-5)9-7-19-54-49(50)51/h11-18,24,26-28,34-38,40-41,52,63-64H,6-10,19-23,25H2,1-5H3,(H,53,55)(H,56,65)(H,57,67)(H,58,70)(H,59,68)(H,60,66)(H,61,69)(H,72,73)(H4,50,51,54)/t28-,34-,35-,36-,37-,38-,40-,41-/m0/s1
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| InChIKey |
LFQDNOCWRVJOFJ-LNEAKYCGSA-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