General Information of the Compound
| Compound ID |
CP0820433
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| Compound Name |
(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-((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 |
C78H106N20O21S
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| Molecular Weight |
1691.892
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| Canonical SMILES |
CC(=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
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| InChI |
InChI=1S/C78H106N20O21S/c1-40(99)65-76(117)94-57(35-46-38-86-49-13-7-6-12-48(46)49)72(113)89-50(20-23-60(81)101)67(108)95-59(39-120-31-26-53(87-41(2)100)69(110)88-51(70(111)97-65)21-24-61(82)102)74(115)91-55(33-42-15-18-47(19-16-42)119-30-29-80)71(112)92-56(34-43-14-17-44-10-4-5-11-45(44)32-43)75(116)98-78(3,27-8-9-28-79)77(118)96-52(22-25-64(105)106)68(109)93-58(37-63(84)104)73(114)90-54(66(85)107)36-62(83)103/h4-7,10-19,32,38,40,50-59,65,86,99H,8-9,20-31,33-37,39,79-80H2,1-3H3,(H2,81,101)(H2,82,102)(H2,83,103)(H2,84,104)(H2,85,107)(H,87,100)(H,88,110)(H,89,113)(H,90,114)(H,91,115)(H,92,112)(H,93,109)(H,94,117)(H,95,108)(H,96,118)(H,97,111)(H,98,116)(H,105,106)/t40-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,65+,78+/m1/s1
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| InChIKey |
XCANMBALJCPONB-GDUQHNAJSA-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