General Information of the Compound
| Compound ID |
CP0959605
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| Compound Name |
(3S,6S,9R,24R,27S,30S,33S,36S)-N-[2-[[(1S)-1-[[2-[[(1S,2S)-1-[[(1S)-1-[(2S)-2-[[(1S)-1-[[2-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]amino]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]-9-[[(2S)-1-[(2S,3S)-2-amino-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]amino]-3-(2-amino-2-oxo-ethyl)-27-[(4-hydroxyphenyl)methyl]-30-(1H-indol-3-ylmethyl)-33-methyl-6-[(1S)-1-methylpropyl]-2,5,8,13,20,26,29,32,35-nonaoxo-11,22-dithia-1,4,7,14,19,25,28,31,34-nonazabicyclo[34.3.0]nonatriacontane-24-carboxamide
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| Formula |
C110H168N34O25S2
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| Molecular Weight |
2430.901
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H]1CSCC(=O)NCCCCNC(=O)CSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)[C@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
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| InChI |
InChI=1S/C110H168N34O25S2/c1-9-59(5)89(103(165)132-71(30-20-42-124-110(118)119)105(167)142-43-22-33-80(142)101(163)140-88(58(3)4)102(164)128-52-83(149)131-70(29-19-41-123-109(116)117)95(157)133-72(91(113)153)46-63-24-12-11-13-25-63)139-84(150)53-126-93(155)69(28-18-40-122-108(114)115)130-82(148)51-127-94(156)76-54-170-56-85(151)120-38-16-17-39-121-86(152)57-171-55-77(138-100(162)79-32-23-45-144(79)107(169)87(112)62(8)145)98(160)141-90(60(6)10-2)104(166)136-75(49-81(111)147)106(168)143-44-21-31-78(143)99(161)129-61(7)92(154)134-74(48-65-50-125-68-27-15-14-26-67(65)68)97(159)135-73(96(158)137-76)47-64-34-36-66(146)37-35-64/h11-15,24-27,34-37,50,58-62,69-80,87-90,125,145-146H,9-10,16-23,28-33,38-49,51-57,112H2,1-8H3,(H2,111,147)(H2,113,153)(H,120,151)(H,121,152)(H,126,155)(H,127,156)(H,128,164)(H,129,161)(H,130,148)(H,131,149)(H,132,165)(H,133,157)(H,134,154)(H,135,159)(H,136,166)(H,137,158)(H,138,162)(H,139,150)(H,140,163)(H,141,160)(H4,114,115,122)(H4,116,117,123)(H4,118,119,124)/t59-,60-,61-,62-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,87-,88-,89-,90-/m0/s1
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| InChIKey |
INANCCDESUXDGV-DDUGCVFOSA-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