General Information of the Compound
| Compound ID |
CP0830139
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| Compound Name |
(4R,7S,10S,13S,16S,19R,22S,25S,28S,31S)-13,25-bis((1H-indol-3-yl)methyl)-31-((S)-4-amino-1-(2-((S)-1-((R)-1,6-diamino-1-oxohexan-2-ylamino)-1-oxopropan-2-ylamino)-2-oxoethylamino)-1,4-dioxobutan-2-ylcarbamoyl)-16-(3-amino-3-oxopropyl)-7,28-bis(3-guanidinopropyl)-22-(4-hydroxybenzyl)-10-((R)-1-hydroxyethyl)-4,19-bis(mercaptomethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,6,9,12,15,18,21,24,27,30-decaazatetratriacontan-34-oic acid
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| Structure |
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| Formula |
C80H116N26O21S2
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| Molecular Weight |
1842.103
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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](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
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| InChI |
InChI=1S/C80H116N26O21S2/c1-39(67(116)96-50(66(84)115)16-8-9-27-81)94-63(112)36-93-68(117)58(33-62(83)111)103-70(119)54(24-26-64(113)114)99-69(118)51(17-10-28-89-79(85)86)97-74(123)56(31-43-34-91-48-14-6-4-12-46(43)48)102-73(122)55(30-42-19-21-45(109)22-20-42)101-77(126)60(38-129)105-71(120)53(23-25-61(82)110)100-75(124)57(32-44-35-92-49-15-7-5-13-47(44)49)104-78(127)65(40(2)107)106-72(121)52(18-11-29-90-80(87)88)98-76(125)59(37-128)95-41(3)108/h4-7,12-15,19-22,34-35,39-40,50-60,65,91-92,107,109,128-129H,8-11,16-18,23-33,36-38,81H2,1-3H3,(H2,82,110)(H2,83,111)(H2,84,115)(H,93,117)(H,94,112)(H,95,108)(H,96,116)(H,97,123)(H,98,125)(H,99,118)(H,100,124)(H,101,126)(H,102,122)(H,103,119)(H,104,127)(H,105,120)(H,106,121)(H,113,114)(H4,85,86,89)(H4,87,88,90)/t39-,40+,50+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,65-/m0/s1
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| InChIKey |
TYZLYKBHRIVQGW-QKBRBXAUSA-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