General Information of the Compound
| Compound ID |
CP0902535
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| Compound Name |
1-[3-[(3S,6S,9S,12S,15S,18S,24S,27S,30S,33S,36S,39S,45S,48S,51S,54S,57S,60S)-6,27,48-tris[(2S)-butan-2-yl]-36,57-bis(3-carbamimidamidopropyl)-9,30,51-tris[(4-hydroxyphenyl)methyl]-3,24,45-tris(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,23,26,29,32,35,38,44,47,50,53,56,59-octadecaoxo-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]trihexacontan-15-yl]propyl]guanidine
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| Structure |
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| Formula |
C111H165N33O21
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| Molecular Weight |
2297.751
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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](CCCNC(=N)N)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](CCCNC(=N)N)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](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC1=O
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| InChI |
InChI=1S/C111H165N33O21/c1-13-61(10)88-103(160)133-79(49-67-52-118-55-124-67)106(163)142-43-19-25-82(142)97(154)127-74(23-17-41-122-110(114)115)92(149)137-86(59(6)7)101(158)131-77(47-65-30-36-71(146)37-31-65)95(152)140-90(63(12)15-3)105(162)135-81(51-69-54-120-57-126-69)108(165)144-45-21-27-84(144)99(156)129-75(24-18-42-123-111(116)117)93(150)138-87(60(8)9)102(159)132-78(48-66-32-38-72(147)39-33-66)96(153)141-89(62(11)14-2)104(161)134-80(50-68-53-119-56-125-68)107(164)143-44-20-26-83(143)98(155)128-73(22-16-40-121-109(112)113)91(148)136-85(58(4)5)100(157)130-76(94(151)139-88)46-64-28-34-70(145)35-29-64/h28-39,52-63,73-90,145-147H,13-27,40-51H2,1-12H3,(H,118,124)(H,119,125)(H,120,126)(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)(H4,112,113,121)(H4,114,115,122)(H4,116,117,123)/t61-,62-,63-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-/m0/s1
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| InChIKey |
FYEBORDDBAZHAC-WVQZWIELSA-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