General Information of the Compound
| Compound ID |
CP0949459
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| Compound Name |
2,2',2''-(10-(2-((3S,7S)-3-((5S,8S,11S,17S,20S,23S,26S)-11-((1H-imidazol-5-yl)methyl)-23-((1H-indol-3-yl)methyl)-26-(3-amino-3-oxopropyl)-5-carbamoyl-8-isobutyl-17-isopropyl-20-methyl-7,10,13,16,19,22,25,28-octaoxo-2-thia-6,9,12,15,18,21,24,27-octaazanonacosan-29-yl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-ylamino)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid
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| Structure |
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| Formula |
C68H102N20O19S
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| Molecular Weight |
1535.752
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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)C[C@@H]1NC(=O)C2C[C@H](NC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)CN2C1=O)C(C)C)C(N)=O
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| InChI |
InChI=1S/C68H102N20O19S/c1-37(2)23-47(64(103)79-45(60(70)99)13-22-108-6)80-65(104)49(25-41-29-71-36-74-41)78-54(91)30-73-67(106)59(38(3)4)83-61(100)39(5)75-63(102)48(24-40-28-72-44-10-8-7-9-43(40)44)81-62(101)46(11-12-52(69)89)77-53(90)27-50-68(107)88-31-42(26-51(88)66(105)82-50)76-55(92)32-84-14-16-85(33-56(93)94)18-20-87(35-58(97)98)21-19-86(17-15-84)34-57(95)96/h7-10,28-29,36-39,42,45-51,59,72H,11-27,30-35H2,1-6H3,(H2,69,89)(H2,70,99)(H,71,74)(H,73,106)(H,75,102)(H,76,92)(H,77,90)(H,78,91)(H,79,103)(H,80,104)(H,81,101)(H,82,105)(H,83,100)(H,93,94)(H,95,96)(H,97,98)/t39-,42-,45-,46-,47-,48-,49-,50-,51?,59-/m0/s1
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| InChIKey |
UASBJEMEQFGQPB-GCDQILJVSA-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