General Information of the Compound
| Compound ID |
CP0913669
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| Compound Name |
(6S,9S,12S,15S)-15-((S)-1-((S)-2-((S)-1-carboxyethylcarbamoyl)pyrrolidin-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-ylcarbamoyl)-6-(3-guanidinopropyl)-12-(4-hydroxybenzyl)-9-isopropyl-4,7,10,13-tetraoxo-2,5,8,11,14-pentaazaoctadecan-18-oic acid
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| Structure |
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| Formula |
C42H63N13O12
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| Molecular Weight |
942.045
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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](CCC(=O)O)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/C42H63N13O12/c1-22(2)34(54-36(61)27(50-32(57)20-45-4)7-5-15-47-42(43)44)39(64)52-29(17-24-9-11-26(56)12-10-24)37(62)51-28(13-14-33(58)59)35(60)53-30(18-25-19-46-21-48-25)40(65)55-16-6-8-31(55)38(63)49-23(3)41(66)67/h9-12,19,21-23,27-31,34,45,56H,5-8,13-18,20H2,1-4H3,(H,46,48)(H,49,63)(H,50,57)(H,51,62)(H,52,64)(H,53,60)(H,54,61)(H,58,59)(H,66,67)(H4,43,44,47)/t23-,27-,28-,29-,30-,31-,34-/m0/s1
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| InChIKey |
UWZOMMVCSAYHSU-ZOIIIQNCSA-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