General Information of the Compound
| Compound ID |
CP0957909
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| Compound Name |
(1R,7S,10S,19S,22S,25S,28R,40R,43S,46S,49S,55S,58S,61S)-46-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-40-[[(2S)-2-aminopropanoyl]amino]-10-benzyl-49-[(2S)-butan-2-yl]-43-(3-carbamimidamidopropyl)-58-[(1R)-1-hydroxyethyl]-25-(1H-indol-3-ylmethyl)-61-(2-methylsulfanylethyl)-2,8,11,14,20,23,26,41,44,47,50,56,59,62-tetradecaoxo-22-propan-2-yl-30,38,65-trithia-3,9,12,15,21,24,27,42,45,48,51,57,60,63-tetradecazahexacyclo[32.29.3.132,36.03,7.015,19.051,55]heptahexaconta-32,34,36(67)-triene-28-carboxamide
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| Structure |
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| Formula |
C91H131N23O19S4
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| Molecular Weight |
1979.459
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)N)CSCc2cc3cc(c2)CSC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)CSC3
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| InChI |
InChI=1S/C91H131N23O19S4/c1-9-48(4)73-90(133)114-31-18-26-69(114)86(129)111-74(51(7)115)88(131)102-60(27-32-134-8)79(122)108-66-46-137-43-55-34-53(33-54(35-55)42-136-45-65(106-76(119)49(5)92)83(126)101-59(23-15-28-97-91(95)96)78(121)103-63(38-70(93)116)81(124)110-73)41-135-44-64(82(125)100-50(6)75(94)118)107-80(123)62(37-56-39-98-58-22-14-13-21-57(56)58)105-87(130)72(47(2)3)109-85(128)67-24-16-29-112(67)71(117)40-99-77(120)61(36-52-19-11-10-12-20-52)104-84(127)68-25-17-30-113(68)89(66)132/h10-14,19-22,33-35,39,47-51,59-69,72-74,98,115H,9,15-18,23-32,36-38,40-46,92H2,1-8H3,(H2,93,116)(H2,94,118)(H,99,120)(H,100,125)(H,101,126)(H,102,131)(H,103,121)(H,104,127)(H,105,130)(H,106,119)(H,107,123)(H,108,122)(H,109,128)(H,110,124)(H,111,129)(H4,95,96,97)/t48-,49-,50-,51+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,72-,73-,74-/m0/s1
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| InChIKey |
NKUXWBUCTMYBFX-DNRGQTMRSA-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