General Information of the Compound
| Compound ID |
CP0964756
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| Compound Name |
(3S,6S,9S,12S,15S,16S)-3-amino-15-((S)-2-(2-((S)-1-carboxy-2-phenylethylamino)-2-oxoethyl)-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 |
C53H70N12O12
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| Molecular Weight |
1067.215
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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)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)C1=O
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| InChI |
InChI=1S/C53H70N12O12/c1-5-29(4)45(50(74)62-39-24-34-33-14-9-10-15-36(33)58-41(34)26-65(51(39)75)27-42(67)59-40(52(76)77)23-30-12-7-6-8-13-30)64-48(72)38(22-31-17-19-32(66)20-18-31)61-49(73)44(28(2)3)63-47(71)37(16-11-21-57-53(55)56)60-46(70)35(54)25-43(68)69/h6-10,12-15,17-20,28-29,35,37-40,44-45,58,66H,5,11,16,21-27,54H2,1-4H3,(H,59,67)(H,60,70)(H,61,73)(H,62,74)(H,63,71)(H,64,72)(H,68,69)(H,76,77)(H4,55,56,57)/t29-,35-,37-,38-,39-,40-,44-,45-/m0/s1
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| InChIKey |
QKVKRJWASRRVFO-LLTCUBMKSA-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