General Information of the Compound
| Compound ID |
CP0878942
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| Compound Name |
(S)-2-((3S,6S,9S,12S)-1-((3R,6S,9S,12S,15S,18S)-9-((1H-indol-3-yl)methyl)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-((R)-1-hydroxyethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl)-12-(4-acetamidobutyl)-9-(4-aminobutyl)-3-(4-(2-aminoethoxy)benzyl)-9-methyl-6-(naphthalen-2-ylmethyl)-1,4,7,10-tetraoxo-2,5,8,11-tetraazatridecanamido)-N1-(2-((S)-1,4-diamino-1,4-dioxobutan-2-ylamino)-2-oxoethyl)-N4-isobutylsuccinamide
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| Structure |
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| Formula |
C87H124N22O21S
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| Molecular Weight |
1846.149
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(=O)NCC(C)C)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(N)=O
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| InChI |
InChI=1S/C87H124N22O21S/c1-47(2)43-96-72(116)42-67(76(119)97-45-73(117)99-63(75(93)118)41-71(92)115)104-77(120)59(19-11-14-34-94-49(4)111)107-86(129)87(6,31-12-13-32-88)109-84(127)65(39-52-20-23-53-15-7-8-16-54(53)37-52)103-81(124)64(38-51-21-24-56(25-22-51)130-35-33-89)102-83(126)68-46-131-36-30-62(98-50(5)112)79(122)100-61(27-29-70(91)114)80(123)108-74(48(3)110)85(128)105-66(40-55-44-95-58-18-10-9-17-57(55)58)82(125)101-60(78(121)106-68)26-28-69(90)113/h7-10,15-18,20-25,37,44,47-48,59-68,74,95,110H,11-14,19,26-36,38-43,45-46,88-89H2,1-6H3,(H2,90,113)(H2,91,114)(H2,92,115)(H2,93,118)(H,94,111)(H,96,116)(H,97,119)(H,98,112)(H,99,117)(H,100,122)(H,101,125)(H,102,126)(H,103,124)(H,104,120)(H,105,128)(H,106,121)(H,107,129)(H,108,123)(H,109,127)/t48-,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,74+,87+/m1/s1
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| InChIKey |
MYGSNMKSXHWPCA-SUOLTIGPSA-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