General Information of the Compound
| Compound ID |
CP0959570
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| Compound Name |
(3S)-4-[[(1S,2S)-1-[[(3R,18R,24S,27S,30S,33S,36S)-18-[[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]-24-[(1R)-1-hydroxyethyl]-27-[(4-hydroxyphenyl)methyl]-30-(1H-indol-3-ylmethyl)-33-methyl-2,7,14,20,23,26,29,32,35-nonaoxo-5,16-dithia-1,8,13,19,22,25,28,31,34-nonazabicyclo[34.3.0]nonatriacontan-3-yl]carbamoyl]-2-methyl-butyl]amino]-3-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxo-butanoic acid
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| Formula |
C108H162N30O27S2
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| Molecular Weight |
2376.801
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H]1CSCC(=O)NCCCCNC(=O)CSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)CC)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)N[C@@H]([C@@H](C)O)C(=O)NCC(=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/C108H162N30O27S2/c1-10-57(5)87(102(161)126-69(29-20-40-118-108(113)114)104(163)136-41-22-32-78(136)99(158)133-86(56(3)4)100(159)121-49-79(142)124-68(28-19-39-117-107(111)112)93(152)127-70(90(110)149)44-62-24-13-12-14-25-62)132-81(144)51-120-92(151)74-52-166-54-82(145)115-37-17-18-38-116-83(146)55-167-53-75(131-103(162)88(58(6)11-2)134-96(155)73(47-84(147)148)130-98(157)77-31-23-43-138(77)106(165)85(109)60(8)139)105(164)137-42-21-30-76(137)97(156)123-59(7)91(150)128-72(46-64-48-119-67-27-16-15-26-66(64)67)94(153)129-71(45-63-33-35-65(141)36-34-63)95(154)135-89(61(9)140)101(160)122-50-80(143)125-74/h12-16,24-27,33-36,48,56-61,68-78,85-89,119,139-141H,10-11,17-23,28-32,37-47,49-55,109H2,1-9H3,(H2,110,149)(H,115,145)(H,116,146)(H,120,151)(H,121,159)(H,122,160)(H,123,156)(H,124,142)(H,125,143)(H,126,161)(H,127,152)(H,128,150)(H,129,153)(H,130,157)(H,131,162)(H,132,144)(H,133,158)(H,134,155)(H,135,154)(H,147,148)(H4,111,112,117)(H4,113,114,118)/t57-,58-,59-,60+,61+,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,85-,86-,87-,88-,89-/m0/s1
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| InChIKey |
FUWIYYHIIAMPHJ-ONBWKZNBSA-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