General Information of the Compound
| Compound ID |
CP0969173
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| Compound Name |
(S)-2-((2S,5S,8S,11R,14S)-2-((1H-indol-3-yl)methyl)-8-(3-amino-3-oxopropyl)-5-((R)-1-hydroxyethyl)-14-isobutyl-11-(2-mercaptopropan-2-yl)-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazaheptadecanamido)-N1-((3S,6S,9S,15S,18S,21R)-9-(4-acetamidobutyl)-1-amino-6-(2-amino-2-oxoethyl)-18-(4-(2-aminoethoxy)benzyl)-3-carbamoyl-22-mercapto-12,12,22-trimethyl-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 |
C87H125N21O21S2
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| Molecular Weight |
1865.217
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)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(=O)[C@H](CC(C)C)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/C87H125N21O21S2/c1-44(2)36-60(96-47(5)111)79(123)107-70(86(8,9)130)82(126)98-57(29-31-65(89)112)74(118)105-69(45(3)109)81(125)102-63(40-52-43-95-55-21-15-14-20-54(52)55)77(121)97-58(30-32-66(90)113)75(119)106-71(87(10,11)131)83(127)103-61(38-48-24-27-53(28-25-48)129-35-33-88)76(120)100-62(39-49-23-26-50-18-12-13-19-51(50)37-49)80(124)108-85(6,7)84(128)104-56(22-16-17-34-94-46(4)110)73(117)101-64(42-68(92)115)78(122)99-59(72(93)116)41-67(91)114/h12-15,18-21,23-28,37,43-45,56-64,69-71,95,109,130-131H,16-17,22,29-36,38-42,88H2,1-11H3,(H2,89,112)(H2,90,113)(H2,91,114)(H2,92,115)(H2,93,116)(H,94,110)(H,96,111)(H,97,121)(H,98,126)(H,99,122)(H,100,120)(H,101,117)(H,102,125)(H,103,127)(H,104,128)(H,105,118)(H,106,119)(H,107,123)(H,108,124)/t45-,56+,57+,58+,59+,60+,61+,62+,63+,64+,69+,70-,71-/m1/s1
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| InChIKey |
HMPYFADXWKOVQU-ZURQXHIXSA-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