General Information of the Compound
| Compound ID |
CP0905465
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| Compound Name |
(S)-2-((S)-1-((6S,9S,12S,15S,18S)-18-((1H-imidazol-5-yl)methyl)-15-sec-butyl-6-(3-guanidinopropyl)-12-(4-hydroxybenzyl)-9-isopropyl-4,7,10,13,16-pentaoxo-2,5,8,11,14,17-hexaazanonadecane)pyrrolidine-2-carboxamido)pentanoic acid
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| Structure |
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| Formula |
C45H71N13O10
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| Molecular Weight |
954.144
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| Canonical SMILES |
CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)[C@@H](C)CC)C(=O)O
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| InChI |
InChI=1S/C45H71N13O10/c1-7-11-31(44(67)68)53-40(63)34-13-10-19-58(34)43(66)33(21-28-22-49-24-51-28)55-42(65)37(26(5)8-2)57-39(62)32(20-27-14-16-29(59)17-15-27)54-41(64)36(25(3)4)56-38(61)30(52-35(60)23-48-6)12-9-18-50-45(46)47/h14-17,22,24-26,30-34,36-37,48,59H,7-13,18-21,23H2,1-6H3,(H,49,51)(H,52,60)(H,53,63)(H,54,64)(H,55,65)(H,56,61)(H,57,62)(H,67,68)(H4,46,47,50)/t26-,30-,31-,32-,33-,34-,36-,37-/m0/s1
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| InChIKey |
FYJNEFRJQDIQCJ-LMXUZNBISA-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