General Information of the Compound
| Compound ID |
CP0473140
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| Compound Name |
2-[3-[[(2R)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]propyldisulfanyl]ethyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
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| Structure |
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| Formula |
C94H141N15O19S4
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| Molecular Weight |
1913.516
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| Canonical SMILES |
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCCSSCCCN[C@H](Cc1ccccc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O)[C@@H](C)O)C(=O)N[C@H](CO)[C@@H](C)O)C(C)C
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| InChI |
InChI=1S/C94H141N15O19S4/c1-15-57(6)81(76(126-13)50-77(113)109-43-29-40-75(109)83(127-14)58(7)84(115)98-59(8)82(114)64-35-23-18-24-36-64)107(11)93(124)78(55(2)3)105-92(123)80(56(4)5)108(12)94(125)128-44-46-130-129-45-30-42-96-69(47-62-31-19-16-20-32-62)86(117)103-73-53-131-132-54-74(90(121)102-72(52-110)60(9)111)104-91(122)79(61(10)112)106-85(116)68(39-27-28-41-95)99-88(119)71(49-65-51-97-67-38-26-25-37-66(65)67)101-87(118)70(100-89(73)120)48-63-33-21-17-22-34-63/h16-26,31-38,51,55-61,68-76,78-83,96-97,110-112,114H,15,27-30,39-50,52-54,95H2,1-14H3,(H,98,115)(H,99,119)(H,100,120)(H,101,118)(H,102,121)(H,103,117)(H,104,122)(H,105,123)(H,106,116)/t57-,58+,59+,60+,61+,68-,69+,70-,71+,72+,73-,74-,75-,76+,78-,79-,80-,81-,82+,83+/m0/s1
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| InChIKey |
BGTZCKMQAPWPLZ-QEPQOYNMSA-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