General Information of the Compound
| Compound ID |
CP0957944
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| Compound Name |
(3S,6S,9R,14R,17S,20S,23S,26S)-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)-17-[(4-hydroxyphenyl)methyl]-20-(1H-indol-3-ylmethyl)-23-methyl-6-[(1S)-1-methylpropyl]-2,5,8,16,19,22,25-heptaoxo-11,12-dithia-1,4,7,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-14-carboxamide
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| Formula |
C102H154N32O23S2
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| Molecular Weight |
2260.689
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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]1CSSC[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/C102H154N32O23S2/c1-9-53(5)81(95(153)122-65(28-18-38-114-102(110)111)97(155)132-39-20-31-74(132)93(151)130-80(52(3)4)94(152)118-48-77(139)121-64(27-17-37-113-101(108)109)87(145)123-66(83(105)141)42-57-22-12-11-13-23-57)129-78(140)49-116-85(143)63(26-16-36-112-100(106)107)120-76(138)47-117-86(144)70-50-158-159-51-71(128-92(150)73-30-21-41-134(73)99(157)79(104)56(8)135)90(148)131-82(54(6)10-2)96(154)126-69(45-75(103)137)98(156)133-40-19-29-72(133)91(149)119-55(7)84(142)124-68(44-59-46-115-62-25-15-14-24-61(59)62)89(147)125-67(88(146)127-70)43-58-32-34-60(136)35-33-58/h11-15,22-25,32-35,46,52-56,63-74,79-82,115,135-136H,9-10,16-21,26-31,36-45,47-51,104H2,1-8H3,(H2,103,137)(H2,105,141)(H,116,143)(H,117,144)(H,118,152)(H,119,149)(H,120,138)(H,121,139)(H,122,153)(H,123,145)(H,124,142)(H,125,147)(H,126,154)(H,127,146)(H,128,150)(H,129,140)(H,130,151)(H,131,148)(H4,106,107,112)(H4,108,109,113)(H4,110,111,114)/t53-,54-,55-,56-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,79-,80-,81-,82-/m0/s1
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| InChIKey |
JZDXGDIYKDOSQY-DZKVJBEISA-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