General Information of the Compound
| Compound ID |
CP0913668
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| Compound Name |
(3S,6S,9S,12S,15S,18S,24S,27S,30S,33S,36S,39S,45S,48S,51S,54S,57S,60S)-15,36,57-tribenzyl-6,27,48-tris[(2S)-butan-2-yl]-9,30,51-tris[(4-hydroxyphenyl)methyl]-3,24,45-tris(1H-imidazol-5-ylmethyl)-12,33,54-tri(propan-2-yl)-1,4,7,10,13,16,22,25,28,31,34,37,43,46,49,52,55,58-octadecazatetracyclo[58.3.0.018,22.039,43]trihexacontane-2,5,8,11,14,17,23,26,29,32,35,38,44,47,50,53,56,59-octadecone
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| Structure |
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| Formula |
C120H156N24O21
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| Molecular Weight |
2270.715
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC1=O
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| InChI |
InChI=1S/C120H156N24O21/c1-13-70(10)100-115(160)133-91(58-79-61-121-64-124-79)118(163)142-49-25-34-94(142)109(154)127-86(53-74-30-21-17-22-31-74)104(149)137-98(68(6)7)113(158)131-89(56-77-39-45-83(146)46-40-77)107(152)140-102(72(12)15-3)117(162)135-93(60-81-63-123-66-126-81)120(165)144-51-27-36-96(144)111(156)129-87(54-75-32-23-18-24-33-75)105(150)138-99(69(8)9)114(159)132-90(57-78-41-47-84(147)48-42-78)108(153)141-101(71(11)14-2)116(161)134-92(59-80-62-122-65-125-80)119(164)143-50-26-35-95(143)110(155)128-85(52-73-28-19-16-20-29-73)103(148)136-97(67(4)5)112(157)130-88(106(151)139-100)55-76-37-43-82(145)44-38-76/h16-24,28-33,37-48,61-72,85-102,145-147H,13-15,25-27,34-36,49-60H2,1-12H3,(H,121,124)(H,122,125)(H,123,126)(H,127,154)(H,128,155)(H,129,156)(H,130,157)(H,131,158)(H,132,159)(H,133,160)(H,134,161)(H,135,162)(H,136,148)(H,137,149)(H,138,150)(H,139,151)(H,140,152)(H,141,153)/t70-,71-,72-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-/m0/s1
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| InChIKey |
OVKACQBTHNEPTI-MWULAXJTSA-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