General Information of the Compound
| Compound ID |
CP0902516
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| Compound Name |
(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)-N-((S)-1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C43H68N14O9
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| Molecular Weight |
925.106
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| Canonical SMILES |
CC[C@H](C)[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(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O
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| InChI |
InChI=1S/C43H68N14O9/c1-7-24(4)35(41(65)54-31(19-27-20-48-22-50-27)42(66)57-17-9-11-32(57)39(63)51-25(5)36(44)60)56-38(62)30(18-26-12-14-28(58)15-13-26)53-40(64)34(23(2)3)55-37(61)29(52-33(59)21-47-6)10-8-16-49-43(45)46/h12-15,20,22-25,29-32,34-35,47,58H,7-11,16-19,21H2,1-6H3,(H2,44,60)(H,48,50)(H,51,63)(H,52,59)(H,53,64)(H,54,65)(H,55,61)(H,56,62)(H4,45,46,49)/t24-,25-,29-,30-,31-,32-,34-,35-/m0/s1
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| InChIKey |
OBJYUNZPDRRJGE-YXRHCLBHSA-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