General Information of the Compound
| Compound ID |
CP0905468
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| Compound Name |
(S)-2-((S)-1-((6S,9S,12S,15S,18S)-15,18-bis((1H-imidazol-5-yl)methyl)-6-(3-guanidinopropyl)-12-(4-hydroxybenzyl)-9-isopropyl-4,7,10,13,16-pentaoxo-2,5,8,11,14,17-hexaazanonadecane)pyrrolidine-2-carboxamido)propanoic acid
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| Structure |
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| Formula |
C43H63N15O10
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| Molecular Weight |
950.072
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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](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C
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| InChI |
InChI=1S/C43H63N15O10/c1-23(2)35(57-36(61)29(53-34(60)20-46-4)7-5-13-49-43(44)45)40(65)55-30(15-25-9-11-28(59)12-10-25)37(62)54-31(16-26-18-47-21-50-26)38(63)56-32(17-27-19-48-22-51-27)41(66)58-14-6-8-33(58)39(64)52-24(3)42(67)68/h9-12,18-19,21-24,29-33,35,46,59H,5-8,13-17,20H2,1-4H3,(H,47,50)(H,48,51)(H,52,64)(H,53,60)(H,54,62)(H,55,65)(H,56,63)(H,57,61)(H,67,68)(H4,44,45,49)/t24-,29-,30-,31-,32-,33-,35-/m0/s1
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| InChIKey |
NOJLLMGJALVLSM-NVKOMBKQSA-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