General Information of the Compound
| Compound ID |
CP0961146
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| Compound Name |
2,2',2''-(10-(2-(2-(5-((5S,8S,11S,17S,20S,23S,26S)-11-((1H-imidazol-5-yl)methyl)-23-((1H-indol-3-yl)methyl)-29-amino-5-carbamoyl-8-isobutyl-17-isopropyl-20-methyl-7,10,13,16,19,22,25,29-octaoxo-2-thia-6,9,12,15,18,21,24-heptaazanonacosan-26-ylcarbamoyl)pyridin-2-ylamino)-2-oxoethylamino)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid
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| Structure |
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| Formula |
C67H98N20O18S
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| Molecular Weight |
1503.71
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)c1ccc(NC(=O)CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)nc1)C(C)C)C(N)=O
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| InChI |
InChI=1S/C67H98N20O18S/c1-38(2)25-48(65(103)78-46(60(69)98)15-24-106-6)80-66(104)50(27-43-30-70-37-75-43)77-53(89)32-74-67(105)59(39(3)4)83-61(99)40(5)76-64(102)49(26-42-29-71-45-10-8-7-9-44(42)45)81-63(101)47(12-13-51(68)88)79-62(100)41-11-14-52(72-28-41)82-54(90)31-73-55(91)33-84-16-18-85(34-56(92)93)20-22-87(36-58(96)97)23-21-86(19-17-84)35-57(94)95/h7-11,14,28-30,37-40,46-50,59,71H,12-13,15-27,31-36H2,1-6H3,(H2,68,88)(H2,69,98)(H,70,75)(H,73,91)(H,74,105)(H,76,102)(H,77,89)(H,78,103)(H,79,100)(H,80,104)(H,81,101)(H,83,99)(H,92,93)(H,94,95)(H,96,97)(H,72,82,90)/t40-,46-,47-,48-,49-,50-,59-/m0/s1
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| InChIKey |
JSISHTZSOBNVLA-ZWFXHIEDSA-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