General Information of the Compound
| Compound ID |
CP0580051
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| Compound Name |
(3S,6S,9S,12S,15R,23R,26S)-15-[(2-aminoacetyl)amino]-6-(2-carboxyethyl)-9-[3-(diaminomethylideneamino)propyl]-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,19,25-heptaoxo-17,21-dithia-1,4,7,10,13,24-hexazabicyclo[24.3.0]nonacosane-23-carboxylic acid
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| Structure |
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| Formula |
C40H59N11O14S2
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| Molecular Weight |
982.109
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| Canonical SMILES |
C[C@@H](O)[C@@H]1NC(=O)[C@H](CSCC(=O)CSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O)NC(=O)CN
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| InChI |
InChI=1S/C40H59N11O14S2/c1-20(52)32-37(62)47-24(4-2-12-44-40(42)43)33(58)46-25(10-11-31(56)57)34(59)48-26(14-21-6-8-22(53)9-7-21)38(63)51-13-3-5-29(51)36(61)49-28(39(64)65)19-67-17-23(54)16-66-18-27(35(60)50-32)45-30(55)15-41/h6-9,20,24-29,32,52-53H,2-5,10-19,41H2,1H3,(H,45,55)(H,46,58)(H,47,62)(H,48,59)(H,49,61)(H,50,60)(H,56,57)(H,64,65)(H4,42,43,44)/t20-,24+,25+,26+,27+,28+,29+,32+/m1/s1
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| InChIKey |
PIGMBPQXPNECHU-VOYJGBGOSA-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