General Information of the Compound
| Compound ID |
CP0870823
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| Compound Name |
(3S)-3-amino-3-{[(1S)-1-{[(1S)-1-{[(2S,5S,8S,11S)-11-[4-(benzylamino)butyl]-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 |
C56H74N12O17S3
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| Molecular Weight |
1283.476
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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](CCCCNCc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O
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| InChI |
InChI=1S/C56H74N12O17S3/c1-86-22-19-40-51(76)67-44(27-48(72)73)55(80)62-39(14-8-9-21-58-28-33-10-4-3-5-11-33)50(75)61-31-46(69)60-30-45(56(81)66-43(54(79)64-40)25-34-29-59-38-13-7-6-12-36(34)38)68-52(77)41(20-23-87-2)63-53(78)42(65-49(74)37(57)26-47(70)71)24-32-15-17-35(18-16-32)85-88(82,83)84/h3-7,10-13,15-18,29,37,39-45,58-59H,8-9,14,19-28,30-31,57H2,1-2H3,(H,60,69)(H,61,75)(H,62,80)(H,63,78)(H,64,79)(H,65,74)(H,66,81)(H,67,76)(H,68,77)(H,70,71)(H,72,73)(H,82,83,84)/t37-,39-,40-,41-,42-,43-,44-,45-/m0/s1
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| InChIKey |
HAKWWUUGBXULQW-CUBAGAGOSA-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