General Information of the Compound
| Compound ID |
CP0938695
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| Compound Name |
(3S)-3-amino-3-{[(1S)-1-{[(1S)-1-{[(5S,8S,11S)-11-[3-(benzylamino)propyl]-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 |
C55H72N12O17S3
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| Molecular Weight |
1269.449
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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](CCCNCc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O
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| InChI |
InChI=1S/C55H72N12O17S3/c1-85-21-18-39-50(75)66-43(26-47(71)72)54(79)61-38(13-8-20-57-27-32-9-4-3-5-10-32)49(74)60-30-45(68)59-29-44(55(80)65-42(53(78)63-39)24-33-28-58-37-12-7-6-11-35(33)37)67-51(76)40(19-22-86-2)62-52(77)41(64-48(73)36(56)25-46(69)70)23-31-14-16-34(17-15-31)84-87(81,82)83/h3-7,9-12,14-17,28,36,38-44,57-58H,8,13,18-27,29-30,56H2,1-2H3,(H,59,68)(H,60,74)(H,61,79)(H,62,77)(H,63,78)(H,64,73)(H,65,80)(H,66,75)(H,67,76)(H,69,70)(H,71,72)(H,81,82,83)/t36-,38-,39-,40-,41-,42-,43-,44-/m0/s1
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| InChIKey |
BTPUJDRBRIEYKC-IMJZZGAESA-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