General Information of the Compound
| Compound ID |
CP0887742
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| Compound Name |
(3S,6S,9S,12S,15S,20aS)-15-((1H-imidazol-5-yl)methyl)-3-benzyl-12-sec-butyl-9-(4-hydroxybenzyl)-6-isopropyltetradecahydropyrrolo[1,2-a][1,4,7,10,13,16]hexaazacyclooctadecine-1,4,7,10,13,16-hexaone
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| Structure |
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| Formula |
C40H52N8O7
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| Molecular Weight |
756.905
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC1=O
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| InChI |
InChI=1S/C40H52N8O7/c1-5-24(4)34-39(54)45-31(20-27-21-41-22-42-27)40(55)48-17-9-12-32(48)37(52)43-29(18-25-10-7-6-8-11-25)35(50)46-33(23(2)3)38(53)44-30(36(51)47-34)19-26-13-15-28(49)16-14-26/h6-8,10-11,13-16,21-24,29-34,49H,5,9,12,17-20H2,1-4H3,(H,41,42)(H,43,52)(H,44,53)(H,45,54)(H,46,50)(H,47,51)/t24-,29-,30-,31-,32-,33-,34-/m0/s1
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| InChIKey |
YNTHWMGRAUMNFY-KOQODJNWSA-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