General Information of the Compound
| Compound ID |
CP0887733
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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)-9-isopropyl-12-(4-methoxybenzyl)-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 |
C44H69N13O10
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| Molecular Weight |
940.117
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
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| InChI |
InChI=1S/C44H69N13O10/c1-8-25(4)36(41(63)54-32(20-28-21-48-23-50-28)42(64)57-18-10-12-33(57)39(61)51-26(5)43(65)66)56-38(60)31(19-27-13-15-29(67-7)16-14-27)53-40(62)35(24(2)3)55-37(59)30(52-34(58)22-47-6)11-9-17-49-44(45)46/h13-16,21,23-26,30-33,35-36,47H,8-12,17-20,22H2,1-7H3,(H,48,50)(H,51,61)(H,52,58)(H,53,62)(H,54,63)(H,55,59)(H,56,60)(H,65,66)(H4,45,46,49)/t25-,26-,30-,31-,32-,33-,35-,36-/m0/s1
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| InChIKey |
XFVJLJRNFDPTHA-KQZSHLPZSA-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