General Information of the Compound
| Compound ID |
CP0944103
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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)-1-amino-6-(2-amino-2-oxoethyl)-12-(4-aminobutyl)-3-carbamoyl-18-(4-carbamoylbenzyl)-22-mercapto-12,22-dimethyl-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 |
C83H117N21O20S2
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| Molecular Weight |
1793.11
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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(C(N)=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/C83H117N21O20S2/c1-42(105)65(102-71(115)54(28-30-61(85)108)95-78(122)66(81(4,5)125)93-44(3)107)77(121)99-59(38-50-41-92-52-20-12-11-19-51(50)52)74(118)94-55(29-31-62(86)109)72(116)103-67(82(6,7)126)79(123)100-57(36-45-22-26-48(27-23-45)68(89)112)73(117)97-58(37-46-24-25-47-17-9-10-18-49(47)35-46)76(120)104-83(8,32-14-15-33-84)80(124)101-53(21-13-16-34-91-43(2)106)70(114)98-60(40-64(88)111)75(119)96-56(69(90)113)39-63(87)110/h9-12,17-20,22-27,35,41-42,53-60,65-67,92,105,125-126H,13-16,21,28-34,36-40,84H2,1-8H3,(H2,85,108)(H2,86,109)(H2,87,110)(H2,88,111)(H2,89,112)(H2,90,113)(H,91,106)(H,93,107)(H,94,118)(H,95,122)(H,96,119)(H,97,117)(H,98,114)(H,99,121)(H,100,123)(H,101,124)(H,102,115)(H,103,116)(H,104,120)/t42-,53+,54+,55+,56+,57+,58+,59+,60+,65+,66-,67-,83+/m1/s1
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| InChIKey |
WFEMXIOPCADOBZ-SZHSRALXSA-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