General Information of the Compound
| Compound ID |
CP0944292
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| Compound Name |
(3S,6S,9S,12S)-1-((3R,6S,9S,12S,15S,18S)-9-((1H-indol-3-yl)methyl)-18-((2S,3R)-2-acetamido-3-hydroxybutanamido)-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-((S)-4-amino-1-((S)-1,4-diamino-1,4-dioxobutan-2-ylamino)-1,4-dioxobutan-2-ylcarbamoyl)-9-(4-aminobutyl)-3-(4-(2-aminoethoxy)benzyl)-9-methyl-6-(naphthalen-2-ylmethyl)-1,4,7,10-tetraoxo-2,5,8,11-tetraazapentadecan-15-oic acid
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| Structure |
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| Formula |
C82H113N21O23S
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| Molecular Weight |
1792.997
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| Canonical SMILES |
CC(=O)N[C@H](C(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O)[C@@H](C)O
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| InChI |
InChI=1S/C82H113N21O23S/c1-41(104)67(91-43(3)106)79(123)94-55-27-32-127-40-61(100-70(114)52(21-24-62(85)107)93-75(119)59(36-48-39-90-51-14-8-7-13-50(48)51)99-80(124)68(42(2)105)102-73(117)53(92-72(55)116)22-25-63(86)108)77(121)96-57(34-44-16-19-49(20-17-44)126-31-30-84)74(118)97-58(35-45-15-18-46-11-5-6-12-47(46)33-45)78(122)103-82(4,28-9-10-29-83)81(125)101-54(23-26-66(111)112)71(115)98-60(38-65(88)110)76(120)95-56(69(89)113)37-64(87)109/h5-8,11-20,33,39,41-42,52-61,67-68,90,104-105H,9-10,21-32,34-38,40,83-84H2,1-4H3,(H2,85,107)(H2,86,108)(H2,87,109)(H2,88,110)(H2,89,113)(H,91,106)(H,92,116)(H,93,119)(H,94,123)(H,95,120)(H,96,121)(H,97,118)(H,98,115)(H,99,124)(H,100,114)(H,101,125)(H,102,117)(H,103,122)(H,111,112)/t41-,42-,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,67+,68+,82+/m1/s1
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| InChIKey |
FVOFJUUNGCZWNZ-PNCVTYTPSA-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