General Information of the Compound
| Compound ID |
CP0887740
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| Compound Name |
(S)-1-((6S,9S,12S,15S,18S)-18-((1H-imidazol-5-yl)methyl)-1,6-diamino-15-sec-butyl-12-(4-hydroxybenzyl)-1-imino-9-isopropyl-7,10,13,16-tetraoxo-2,8,11,14,17-pentaazanonadecane)pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C37H58N12O7
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| Molecular Weight |
782.948
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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](N)CCCNC(=N)N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O
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| InChI |
InChI=1S/C37H58N12O7/c1-5-21(4)30(35(55)46-27(17-23-18-42-19-44-23)36(56)49-15-7-9-28(49)31(39)51)48-33(53)26(16-22-10-12-24(50)13-11-22)45-34(54)29(20(2)3)47-32(52)25(38)8-6-14-43-37(40)41/h10-13,18-21,25-30,50H,5-9,14-17,38H2,1-4H3,(H2,39,51)(H,42,44)(H,45,54)(H,46,55)(H,47,52)(H,48,53)(H4,40,41,43)/t21-,25-,26-,27-,28-,29-,30-/m0/s1
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| InChIKey |
KBMCPEFQZUJODL-GAGWOGNQSA-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