General Information of the Compound
| Compound ID |
CP0537897
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| Compound Name |
(2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid
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| Structure |
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| Formula |
C47H66N10O12S2
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| Molecular Weight |
1027.237
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(=O)N[C@@H](C(C)C)C(O)=O)NC(=O)[C@@H](N)CC(O)=O
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| InChI |
InChI=1S/C47H66N10O12S2/c1-24(2)17-33-42(63)54-35(19-27-21-50-31-10-6-5-9-29(27)31)44(65)51-32(11-7-8-16-48)41(62)53-34(18-26-12-14-28(58)15-13-26)43(64)56-37(46(67)57-39(25(3)4)47(68)69)23-71-70-22-36(45(66)52-33)55-40(61)30(49)20-38(59)60/h5-6,9-10,12-15,21,24-25,30,32-37,39,50,58H,7-8,11,16-20,22-23,48-49H2,1-4H3,(H,51,65)(H,52,66)(H,53,62)(H,54,63)(H,55,61)(H,56,64)(H,57,67)(H,59,60)(H,68,69)/t30-,32-,33-,34-,35-,36-,37-,39-/m0/s1
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| InChIKey |
ICRFSUJDNLNJDI-DSNKKVRVSA-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