General Information of the Compound
| Compound ID |
CP0956825
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| Compound Name |
(3S)-3-amino-3-{[(1S)-1-{[(1S)-1-{[(3S,6S,9S,12S,15S)-3-(4-aminobutyl)-6-benzyl-9-(carboxymethyl)-15-(1H-indol-3-ylmethyl)-12-[2-(methylsulfanyl)ethyl]-2,5,8,11,14,17-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)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O
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| InChI |
InChI=1S/C56H74N12O17S3/c1-86-22-19-39-50(75)67-44(28-47(71)72)55(80)65-42(24-31-10-4-3-5-11-31)53(78)61-38(14-8-9-21-57)49(74)60-30-45(56(81)66-43(54(79)63-39)26-33-29-59-37-13-7-6-12-35(33)37)68-51(76)40(20-23-87-2)62-52(77)41(64-48(73)36(58)27-46(69)70)25-32-15-17-34(18-16-32)85-88(82,83)84/h3-7,10-13,15-18,29,36,38-45,59H,8-9,14,19-28,30,57-58H2,1-2H3,(H,60,74)(H,61,78)(H,62,77)(H,63,79)(H,64,73)(H,65,80)(H,66,81)(H,67,75)(H,68,76)(H,69,70)(H,71,72)(H,82,83,84)/t36-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1
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| InChIKey |
SQRDCEUPOKYEHZ-NWSDFMHHSA-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