General Information of the Compound
| Compound ID |
CP0950541
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| Compound Name |
2,2',2''-(10-(2-((3'-((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)biphenyl-3-yl)methylamino)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid
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| Structure |
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| Formula |
C73H102N18O17S
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| Molecular Weight |
1535.795
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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)c1cccc(-c2cccc(CNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)c2)c1)C(C)C)C(N)=O
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| InChI |
InChI=1S/C73H102N18O17S/c1-43(2)29-56(71(106)83-54(66(75)101)19-28-109-6)85-72(107)58(33-51-36-76-42-80-51)82-60(93)37-79-73(108)65(44(3)4)87-67(102)45(5)81-70(105)57(32-50-35-77-53-16-8-7-15-52(50)53)86-69(104)55(17-18-59(74)92)84-68(103)49-14-10-13-48(31-49)47-12-9-11-46(30-47)34-78-61(94)38-88-20-22-89(39-62(95)96)24-26-91(41-64(99)100)27-25-90(23-21-88)40-63(97)98/h7-16,30-31,35-36,42-45,54-58,65,77H,17-29,32-34,37-41H2,1-6H3,(H2,74,92)(H2,75,101)(H,76,80)(H,78,94)(H,79,108)(H,81,105)(H,82,93)(H,83,106)(H,84,103)(H,85,107)(H,86,104)(H,87,102)(H,95,96)(H,97,98)(H,99,100)/t45-,54-,55-,56-,57-,58-,65-/m0/s1
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| InChIKey |
MHNZEUGGNADHSO-MHQPYDJGSA-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