General Information of the Compound
| Compound ID |
CP0887736
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| Compound Name |
(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)-N-((2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl)pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C49H72N14O10
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| Molecular Weight |
1017.203
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(N)=O
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| InChI |
InChI=1S/C49H72N14O10/c1-6-28(4)41(42(50)67)62-46(71)38-10-8-20-63(38)48(73)37(23-31-24-54-26-56-31)60-45(70)35(21-29-11-15-32(64)16-12-29)58-44(69)36(22-30-13-17-33(65)18-14-30)59-47(72)40(27(2)3)61-43(68)34(57-39(66)25-53-5)9-7-19-55-49(51)52/h11-18,24,26-28,34-38,40-41,53,64-65H,6-10,19-23,25H2,1-5H3,(H2,50,67)(H,54,56)(H,57,66)(H,58,69)(H,59,72)(H,60,70)(H,61,68)(H,62,71)(H4,51,52,55)/t28-,34-,35-,36-,37-,38-,40-,41-/m0/s1
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| InChIKey |
AVSZOFXNNDIXRT-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