General Information of the Compound
| Compound ID |
CP0820412
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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)-43-(2-amino-2-oxoethylcarbamoyl)-16-(3-amino-3-oxopropyl)-40-(carboxymethyl)-7,31-bis(3-guanidinopropyl)-22-(4-hydroxybenzyl)-10-((R)-1-hydroxyethyl)-28,34-diisobutyl-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 |
C85H123N25O23S2
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| Molecular Weight |
1927.205
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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](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(N)=O)[C@@H](C)O
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| InChI |
InChI=1S/C85H123N25O23S2/c1-41(2)29-57(72(122)97-38-67(116)99-62(34-69(119)120)80(130)102-55(24-26-68(117)118)71(121)96-37-66(87)115)104-73(123)53(17-11-27-92-84(88)89)100-76(126)58(30-42(3)4)105-79(129)60(32-46-35-94-51-15-9-7-13-49(46)51)107-77(127)59(31-45-19-21-48(113)22-20-45)106-82(132)64(40-135)109-74(124)56(23-25-65(86)114)103-78(128)61(33-47-36-95-52-16-10-8-14-50(47)52)108-83(133)70(43(5)111)110-75(125)54(18-12-28-93-85(90)91)101-81(131)63(39-134)98-44(6)112/h7-10,13-16,19-22,35-36,41-43,53-64,70,94-95,111,113,134-135H,11-12,17-18,23-34,37-40H2,1-6H3,(H2,86,114)(H2,87,115)(H,96,121)(H,97,122)(H,98,112)(H,99,116)(H,100,126)(H,101,131)(H,102,130)(H,103,128)(H,104,123)(H,105,129)(H,106,132)(H,107,127)(H,108,133)(H,109,124)(H,110,125)(H,117,118)(H,119,120)(H4,88,89,92)(H4,90,91,93)/t43-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,70+/m1/s1
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| InChIKey |
FRFHTQKYMWACJG-PIAVOXGPSA-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