General Information of the Compound
| Compound ID |
CP0953908
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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-22-mercapto-18-(4-methoxybenzyl)-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 |
C83H118N20O20S2
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| Molecular Weight |
1780.111
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| Canonical SMILES |
COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)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](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)cc1
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| InChI |
InChI=1S/C83H118N20O20S2/c1-43(104)66(101-71(113)55(29-31-62(85)107)94-78(120)67(81(4,5)124)92-45(3)106)77(119)98-60(39-50-42-91-53-21-13-12-20-52(50)53)74(116)93-56(30-32-63(86)108)72(114)102-68(82(6,7)125)79(121)99-58(37-46-24-27-51(123-9)28-25-46)73(115)96-59(38-47-23-26-48-18-10-11-19-49(48)36-47)76(118)103-83(8,33-15-16-34-84)80(122)100-54(22-14-17-35-90-44(2)105)70(112)97-61(41-65(88)110)75(117)95-57(69(89)111)40-64(87)109/h10-13,18-21,23-28,36,42-43,54-61,66-68,91,104,124-125H,14-17,22,29-35,37-41,84H2,1-9H3,(H2,85,107)(H2,86,108)(H2,87,109)(H2,88,110)(H2,89,111)(H,90,105)(H,92,106)(H,93,116)(H,94,120)(H,95,117)(H,96,115)(H,97,112)(H,98,119)(H,99,121)(H,100,122)(H,101,113)(H,102,114)(H,103,118)/t43-,54+,55+,56+,57+,58+,59+,60+,61+,66+,67-,68-,83+/m1/s1
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| InChIKey |
MKQMGHPFLHVWFS-OBTYZVSESA-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