General Information of the Compound
| Compound ID |
CP0164490
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| Compound Name |
(3S,6R,9S,12S,15S,18R,26S)-18-((S)-2-Acetylamino-hexanoylamino)-12-benzyl-9-(3-guanidino-propyl)-15-(3H-imidazol-4-ylmethyl)-6-(1H-indol-3-ylmethyl)-3-methyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,21heptaaza-cyclohexacosane-26-carboxylic acid amide
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| Structure |
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| Formula |
C53H74N16O10
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| Molecular Weight |
1095.277
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| Canonical SMILES |
CCCC[C@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O
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| InChI |
InChI=1S/C53H74N16O10/c1-4-5-17-38(63-31(3)70)47(74)69-43-26-44(71)58-21-12-11-19-37(45(54)72)64-46(73)30(2)62-49(76)41(24-33-27-60-36-18-10-9-16-35(33)36)67-48(75)39(20-13-22-59-53(55)56)65-50(77)40(23-32-14-7-6-8-15-32)66-51(78)42(68-52(43)79)25-34-28-57-29-61-34/h6-10,14-16,18,27-30,37-43,60H,4-5,11-13,17,19-26H2,1-3H3,(H2,54,72)(H,57,61)(H,58,71)(H,62,76)(H,63,70)(H,64,73)(H,65,77)(H,66,78)(H,67,75)(H,68,79)(H,69,74)(H4,55,56,59)/t30-,37-,38-,39-,40-,41+,42-,43+/m0/s1
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| InChIKey |
WZIILWAZGXRRFZ-YBSJPFSESA-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