General Information of the Compound
| Compound ID |
CP0578483
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| Compound Name |
(3S,6S,9S,12S,15R,23R,26S)-15-[(2-aminoacetyl)amino]-6-(3-amino-3-oxopropyl)-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 |
C40H60N12O13S2
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| Molecular Weight |
981.125
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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(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O)NC(=O)CN
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| InChI |
InChI=1S/C40H60N12O13S2/c1-20(53)32-37(62)48-24(4-2-12-45-40(43)44)33(58)47-25(10-11-30(42)56)34(59)49-26(14-21-6-8-22(54)9-7-21)38(63)52-13-3-5-29(52)36(61)50-28(39(64)65)19-67-17-23(55)16-66-18-27(35(60)51-32)46-31(57)15-41/h6-9,20,24-29,32,53-54H,2-5,10-19,41H2,1H3,(H2,42,56)(H,46,57)(H,47,58)(H,48,62)(H,49,59)(H,50,61)(H,51,60)(H,64,65)(H4,43,44,45)/t20-,24+,25+,26+,27+,28+,29+,32+/m1/s1
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| InChIKey |
PBSQXKHCZCXSLI-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