General Information of the Compound
| Compound ID |
CP0960284
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| Compound Name |
(4S,10S,16S,19S)-16-benzyl-19-((2S,5S,8S,11R,14S,17S,20S,23S,26R)-5,17-bis((1H-indol-3-yl)methyl)-14-(3-amino-3-oxopropyl)-23-(3-guanidinopropyl)-8-(4-hydroxybenzyl)-20-((R)-1-hydroxyethyl)-2-(hydroxymethyl)-11,26-bis(mercaptomethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazanonacosanamido)-4-carbamoyl-10-((R)-1-hydroxyethyl)-6,9,12,15,18-pentaoxo-5,8,11,14,17-pentaazadocosane-1,22-dioic acid
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| Structure |
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| Formula |
C84H112N22O25S2
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| Molecular Weight |
1894.083
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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](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C84H112N22O25S2/c1-41(108)69(82(130)93-36-65(113)95-53(71(86)119)24-27-67(115)116)105-66(114)37-92-72(120)57(30-44-12-5-4-6-13-44)99-73(121)56(25-28-68(117)118)98-79(127)61(38-107)103-78(126)59(32-46-34-90-51-16-9-7-14-49(46)51)101-76(124)58(31-45-19-21-48(111)22-20-45)100-81(129)63(40-133)104-74(122)55(23-26-64(85)112)97-77(125)60(33-47-35-91-52-17-10-8-15-50(47)52)102-83(131)70(42(2)109)106-75(123)54(18-11-29-89-84(87)88)96-80(128)62(39-132)94-43(3)110/h4-10,12-17,19-22,34-35,41-42,53-63,69-70,90-91,107-109,111,132-133H,11,18,23-33,36-40H2,1-3H3,(H2,85,112)(H2,86,119)(H,92,120)(H,93,130)(H,94,110)(H,95,113)(H,96,128)(H,97,125)(H,98,127)(H,99,121)(H,100,129)(H,101,124)(H,102,131)(H,103,126)(H,104,122)(H,105,114)(H,106,123)(H,115,116)(H,117,118)(H4,87,88,89)/t41-,42-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,69+,70+/m1/s1
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| InChIKey |
LHFZRNUNXUIGAR-ZRYIJNDJSA-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