General Information of the Compound
| Compound ID |
CP0935669
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| Compound Name |
(5S,8S,11S,14S,17S,20R,23S,26S,29S,32S,35R,38S,41S)-14,26-bis((1H-indol-3-yl)methyl)-41-(2-acetamidoacetamido)-1-amino-23-(3-amino-3-oxopropyl)-8-(4-aminobutyl)-5-benzyl-38-(2-carboxyethyl)-11-(3-guanidinopropyl)-17-(4-hydroxybenzyl)-29-((R)-1-hydroxyethyl)-32-(hydroxymethyl)-20,35-bis(mercaptomethyl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecaoxo-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaazatetratetracontan-44-oic acid
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| Structure |
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| Formula |
C86H117N23O24S2
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| Molecular Weight |
1921.153
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| Canonical SMILES |
CC(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)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](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)[C@@H](C)O
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| InChI |
InChI=1S/C86H117N23O24S2/c1-44(111)72(109-82(130)64(41-110)106-84(132)66(43-135)108-78(126)59(27-30-71(119)120)100-76(124)57(26-29-70(117)118)97-69(116)40-93-45(2)112)85(133)105-63(36-49-38-95-54-18-9-7-16-52(49)54)81(129)101-58(25-28-67(88)114)77(125)107-65(42-134)83(131)103-61(34-47-21-23-50(113)24-22-47)79(127)104-62(35-48-37-94-53-17-8-6-15-51(48)53)80(128)99-56(20-12-32-92-86(90)91)74(122)98-55(19-10-11-31-87)75(123)102-60(73(121)96-39-68(89)115)33-46-13-4-3-5-14-46/h3-9,13-18,21-24,37-38,44,55-66,72,94-95,110-111,113,134-135H,10-12,19-20,25-36,39-43,87H2,1-2H3,(H2,88,114)(H2,89,115)(H,93,112)(H,96,121)(H,97,116)(H,98,122)(H,99,128)(H,100,124)(H,101,129)(H,102,123)(H,103,131)(H,104,127)(H,105,133)(H,106,132)(H,107,125)(H,108,126)(H,109,130)(H,117,118)(H,119,120)(H4,90,91,92)/t44-,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,72+/m1/s1
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| InChIKey |
XCCLKXPWTRWWDF-HTXYSKJMSA-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