General Information of the Compound
| Compound ID |
CP0859689
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| Compound Name |
(S)-2-((2S,5S,8S,11R)-2-((1H-indol-3-yl)methyl)-8-(3-amino-3-oxopropyl)-5-((R)-1-hydroxyethyl)-11-(2-mercaptopropan-2-yl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazatetradecanamido)-N1-((3S,6S,9S,12S,15S,18S,21R)-9-(4-acetamidobutyl)-18-(4-(2-acetamidoethoxy)benzyl)-1-amino-6-(2-amino-2-oxoethyl)-12-(4-aminobutyl)-3-carbamoyl-22-mercapto-22-methyl-15-(naphthalen-2-ylmethyl)-1,5,8,11,14,17,20-heptaoxo-4,7,10,13,16,19-hexaazatricosan-21-yl)pentanediamide
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| Structure |
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| Formula |
C85H121N21O21S2
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| Molecular Weight |
1837.163
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCNC(C)=O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
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| InChI |
InChI=1S/C85H121N21O21S2/c1-44(107)69(105-75(118)58(29-31-65(87)111)99-82(125)70(84(5,6)128)95-47(4)110)81(124)103-63(40-52-43-94-55-20-12-11-19-54(52)55)79(122)98-59(30-32-66(88)112)76(119)106-71(85(7,8)129)83(126)104-61(38-48-24-27-53(28-25-48)127-36-35-93-46(3)109)78(121)101-62(39-49-23-26-50-17-9-10-18-51(50)37-49)77(120)97-56(21-13-15-33-86)73(116)96-57(22-14-16-34-92-45(2)108)74(117)102-64(42-68(90)114)80(123)100-60(72(91)115)41-67(89)113/h9-12,17-20,23-28,37,43-44,56-64,69-71,94,107,128-129H,13-16,21-22,29-36,38-42,86H2,1-8H3,(H2,87,111)(H2,88,112)(H2,89,113)(H2,90,114)(H2,91,115)(H,92,108)(H,93,109)(H,95,110)(H,96,116)(H,97,120)(H,98,122)(H,99,125)(H,100,123)(H,101,121)(H,102,117)(H,103,124)(H,104,126)(H,105,118)(H,106,119)/t44-,56+,57+,58+,59+,60+,61+,62+,63+,64+,69+,70-,71-/m1/s1
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| InChIKey |
WTIXVSORGMWBBP-UDWRYMIDSA-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