General Information of the Compound
| Compound ID |
CP0872668
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| Compound Name |
(4R,7S,10S,13S,16S,19R,22S,25S,28S,31S,34S,40S,43S)-13,25-bis((1H-indol-3-yl)methyl)-16-(3-amino-3-oxopropyl)-31-(4-aminobutyl)-34-benzyl-43-((S)-2-carbamoylpyrrolidine-1-carbonyl)-7-(3-guanidinopropyl)-22-(4-hydroxybenzyl)-10,28-bis((R)-1-hydroxyethyl)-40-(hydroxymethyl)-4,19-bis(mercaptomethyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaazahexatetracontan-46-oic acid
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| Structure |
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| Formula |
C88H121N23O23S2
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| Molecular Weight |
1933.208
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| Canonical SMILES |
CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C88H121N23O23S2/c1-45(113)72(85(132)102-57(21-11-12-32-89)76(123)104-61(35-48-15-5-4-6-16-48)75(122)97-41-70(118)99-65(42-112)82(129)103-60(29-31-71(119)120)87(134)111-34-14-23-68(111)74(91)121)110-81(128)64(38-51-40-96-56-20-10-8-18-54(51)56)106-79(126)62(36-49-24-26-52(116)27-25-49)105-84(131)67(44-136)108-77(124)59(28-30-69(90)117)101-80(127)63(37-50-39-95-55-19-9-7-17-53(50)55)107-86(133)73(46(2)114)109-78(125)58(22-13-33-94-88(92)93)100-83(130)66(43-135)98-47(3)115/h4-10,15-20,24-27,39-40,45-46,57-68,72-73,95-96,112-114,116,135-136H,11-14,21-23,28-38,41-44,89H2,1-3H3,(H2,90,117)(H2,91,121)(H,97,122)(H,98,115)(H,99,118)(H,100,130)(H,101,127)(H,102,132)(H,103,129)(H,104,123)(H,105,131)(H,106,126)(H,107,133)(H,108,124)(H,109,125)(H,110,128)(H,119,120)(H4,92,93,94)/t45-,46-,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,72+,73+/m1/s1
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| InChIKey |
NZOUFHQBRJPOCN-YWNKRGPESA-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