General Information of the Compound
| Compound ID |
CP0965646
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| Compound Name |
(3S,6S,9S,12S,15S,16S)-3-amino-15-((S)-2-((S)-1-((S)-1-carboxy-2-phenylethylamino)-1-oxohexan-2-yl)-3-oxo-1,2,3,4,5,10-hexahydroazepino[3,4-b]indol-4-ylcarbamoyl)-6-(3-guanidinopropyl)-12-(4-hydroxybenzyl)-9-isopropyl-16-methyl-4,7,10,13-tetraoxo-5,8,11,14-tetraazaoctadecan-1-oic acid
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| Formula |
C57H78N12O12
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| Molecular Weight |
1123.323
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| Canonical SMILES |
CCCC[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)N1Cc2[nH]c3ccccc3c2C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)[C@@H](C)CC)C1=O
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| InChI |
InChI=1S/C57H78N12O12/c1-6-8-20-45(52(76)66-43(56(80)81)27-33-15-10-9-11-16-33)69-30-44-37(36-17-12-13-18-39(36)62-44)28-42(55(69)79)65-54(78)48(32(5)7-2)68-51(75)41(26-34-21-23-35(70)24-22-34)64-53(77)47(31(3)4)67-50(74)40(19-14-25-61-57(59)60)63-49(73)38(58)29-46(71)72/h9-13,15-18,21-24,31-32,38,40-43,45,47-48,62,70H,6-8,14,19-20,25-30,58H2,1-5H3,(H,63,73)(H,64,77)(H,65,78)(H,66,76)(H,67,74)(H,68,75)(H,71,72)(H,80,81)(H4,59,60,61)/t32-,38-,40-,41-,42-,43-,45-,47-,48-/m0/s1
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| InChIKey |
NFVGDTYSQSBSNL-KBBYKZSPSA-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: PT01553, Type-2 angiotensin II receptor