General Information of the Compound
| Compound ID |
CP0902511
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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-carboxamide
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| Structure |
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| Formula |
C43H61N13O9
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| Molecular Weight |
904.043
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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(N)=O)C(C)C
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| InChI |
InChI=1S/C43H61N13O9/c1-24(2)36(55-38(61)30(51-35(59)22-47-3)6-4-16-49-43(45)46)41(64)53-32(19-26-10-14-29(58)15-11-26)39(62)52-31(18-25-8-12-28(57)13-9-25)40(63)54-33(20-27-21-48-23-50-27)42(65)56-17-5-7-34(56)37(44)60/h8-15,21,23-24,30-34,36,47,57-58H,4-7,16-20,22H2,1-3H3,(H2,44,60)(H,48,50)(H,51,59)(H,52,62)(H,53,64)(H,54,63)(H,55,61)(H4,45,46,49)/t30-,31-,32-,33-,34-,36-/m0/s1
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| InChIKey |
MJQQGUJPWJCFMO-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