General Information of the Compound
| Compound ID |
CP0660674
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| Compound Name |
(4S,7S,10S,13S,16S,19R)-10-((1H-indol-3-yl)methyl)-N-((2S,5S,8S,11S,14S,26R)-5-((1H-indol-3-yl)methyl)-30-amino-11-(4-aminobutyl)-14-benzyl-26-carbamoyl-8-(3-guanidinopropyl)-1-(4-hydroxyphenyl)-3,6,9,12,15,18,24-heptaoxo-22-oxa-4,7,10,13,16,19,25-heptaazatriacontan-2-yl)-19-acetamido-7-(3-amino-3-oxopropyl)-16-(3-guanidinopropyl)-13-((R)-1-hydroxyethyl)-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide
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| Structure |
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| Formula |
C88H126N26O19S
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| Molecular Weight |
1884.206
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| Canonical SMILES |
CC(=O)N[C@H]1CSCC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
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| InChI |
InChI=1S/C88H126N26O19S/c1-49(115)74-86(132)113-69(43-54-45-101-59-21-9-7-19-57(54)59)84(130)108-64(30-31-71(91)118)79(125)109-65(32-39-134-48-70(103-50(2)116)85(131)107-63(81(127)114-74)25-15-36-99-88(95)96)80(126)111-67(41-52-26-28-55(117)29-27-52)82(128)112-68(42-53-44-100-58-20-8-6-18-56(53)58)83(129)106-62(24-14-35-98-87(93)94)77(123)105-61(23-11-13-34-90)78(124)110-66(40-51-16-4-3-5-17-51)76(122)102-46-72(119)97-37-38-133-47-73(120)104-60(75(92)121)22-10-12-33-89/h3-9,16-21,26-29,44-45,49,60-70,74,100-101,115,117H,10-15,22-25,30-43,46-48,89-90H2,1-2H3,(H2,91,118)(H2,92,121)(H,97,119)(H,102,122)(H,103,116)(H,104,120)(H,105,123)(H,106,129)(H,107,131)(H,108,130)(H,109,125)(H,110,124)(H,111,126)(H,112,128)(H,113,132)(H,114,127)(H4,93,94,98)(H4,95,96,99)/t49-,60-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,74+/m1/s1
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| InChIKey |
DAUUFODXTXOHSP-SWMMMPOKSA-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