General Information of the Compound
| Compound ID |
CP0902534
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| Compound Name |
(S)-2-((S)-1-((6S,9S,12S,15S,18S)-18-((1H-imidazol-5-yl)methyl)-6,15-bis(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 |
C43H68N16O10
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| Molecular Weight |
969.119
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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](CCCNC(=N)N)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/C43H68N16O10/c1-23(2)34(58-36(63)28(54-33(61)21-48-4)8-5-15-50-42(44)45)39(66)56-30(18-25-11-13-27(60)14-12-25)37(64)55-29(9-6-16-51-43(46)47)35(62)57-31(19-26-20-49-22-52-26)40(67)59-17-7-10-32(59)38(65)53-24(3)41(68)69/h11-14,20,22-24,28-32,34,48,60H,5-10,15-19,21H2,1-4H3,(H,49,52)(H,53,65)(H,54,61)(H,55,64)(H,56,66)(H,57,62)(H,58,63)(H,68,69)(H4,44,45,50)(H4,46,47,51)/t24-,28-,29-,30-,31-,32-,34-/m0/s1
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| InChIKey |
USRSUENXGCNYPN-BKKYOMMVSA-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