General Information of the Compound
| Compound ID |
CP0935709
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| Compound Name |
(S)-2-((2S,5S,8S,11R)-2-((1H-indol-3-yl)methyl)-8-(3-amino-3-oxopropyl)-5-((R)-1-hydroxyethyl)-11-(2-mercaptopropan-2-yl)-15-methyl-4,7,10,13-tetraoxo-3,6,9,12-tetraazahexadecanamido)-N1-((5S,8S,11S,14S,17S,20R)-8-(4-acetamidobutyl)-1-amino-5-(2-amino-2-oxoethyl)-11-(4-aminobutyl)-21-mercapto-17-(4-methoxybenzyl)-11,21-dimethyl-14-(naphthalen-2-ylmethyl)-1,4,7,10,13,16,19-heptaoxo-3,6,9,12,15,18-hexaazadocosan-20-yl)pentanediamide
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| Structure |
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| Formula |
C84H121N19O19S2
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| Molecular Weight |
1765.14
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| Canonical SMILES |
COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
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| InChI |
InChI=1S/C84H121N19O19S2/c1-45(2)37-67(110)100-69(82(5,6)123)79(119)94-57(30-32-63(86)106)73(113)101-68(46(3)104)78(118)97-61(41-52-43-91-55-22-14-13-21-54(52)55)76(116)93-58(31-33-64(87)107)74(114)102-70(83(7,8)124)80(120)98-59(39-48-25-28-53(122-10)29-26-48)75(115)95-60(40-49-24-27-50-19-11-12-20-51(50)38-49)77(117)103-84(9,34-16-17-35-85)81(121)99-56(23-15-18-36-90-47(4)105)72(112)96-62(42-65(88)108)71(111)92-44-66(89)109/h11-14,19-22,24-29,38,43,45-46,56-62,68-70,91,104,123-124H,15-18,23,30-37,39-42,44,85H2,1-10H3,(H2,86,106)(H2,87,107)(H2,88,108)(H2,89,109)(H,90,105)(H,92,111)(H,93,116)(H,94,119)(H,95,115)(H,96,112)(H,97,118)(H,98,120)(H,99,121)(H,100,110)(H,101,113)(H,102,114)(H,103,117)/t46-,56+,57+,58+,59+,60+,61+,62+,68+,69-,70-,84+/m1/s1
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| InChIKey |
CQRQFBTZKPIOGH-REIGAKKSSA-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