General Information of the Compound
| Compound ID |
CP0941357
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| Compound Name |
(3S)-3-amino-3-{[(1S)-1-{[(1S)-1-{[(2S,5S,8S,11S)-11-benzyl-8-(carboxymethyl)-2-(1H-indol-3-ylmethyl)-5-[2-(methylsulfanyl)ethyl]-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexaazacyclononadecan-18-yl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-2-[4-(sulfooxy)phenyl]ethyl]carbamoyl}propanoic acid
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| Structure |
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| Formula |
C52H65N11O17S3
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| Molecular Weight |
1212.353
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| Canonical SMILES |
CSCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2ccc(OS(=O)(=O)O)cc2)NC(=O)[C@@H](N)CC(=O)O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O
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| InChI |
InChI=1S/C52H65N11O17S3/c1-81-18-16-35-47(71)62-40(24-44(67)68)51(75)60-37(20-28-8-4-3-5-9-28)46(70)56-27-42(64)55-26-41(52(76)61-39(50(74)58-35)22-30-25-54-34-11-7-6-10-32(30)34)63-48(72)36(17-19-82-2)57-49(73)38(59-45(69)33(53)23-43(65)66)21-29-12-14-31(15-13-29)80-83(77,78)79/h3-15,25,33,35-41,54H,16-24,26-27,53H2,1-2H3,(H,55,64)(H,56,70)(H,57,73)(H,58,74)(H,59,69)(H,60,75)(H,61,76)(H,62,71)(H,63,72)(H,65,66)(H,67,68)(H,77,78,79)/t33-,35-,36-,37-,38-,39-,40-,41-/m0/s1
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| InChIKey |
QIHKNLDTPMGJPL-UMFIYRSOSA-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