General Information of the Compound
| Compound ID |
CP0887735
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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)pyrrolidine-2-carboxylic acid
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| Structure |
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| Formula |
C43H60N12O10
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| Molecular Weight |
905.027
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| Canonical SMILES |
CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
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| InChI |
InChI=1S/C43H60N12O10/c1-24(2)36(54-37(59)30(50-35(58)22-46-3)6-4-16-48-43(44)45)40(62)52-32(19-26-10-14-29(57)15-11-26)38(60)51-31(18-25-8-12-28(56)13-9-25)39(61)53-33(20-27-21-47-23-49-27)41(63)55-17-5-7-34(55)42(64)65/h8-15,21,23-24,30-34,36,46,56-57H,4-7,16-20,22H2,1-3H3,(H,47,49)(H,50,58)(H,51,60)(H,52,62)(H,53,61)(H,54,59)(H,64,65)(H4,44,45,48)/t30-,31-,32-,33-,34-,36-/m0/s1
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| InChIKey |
URSCTGCNWIXQDM-PITCCTKHSA-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