General Information of the Compound
| Compound ID |
CP0951373
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| Compound Name |
(S)-2-((2S,5S,8S,11R,14S)-2-((1H-indol-3-yl)methyl)-8-(3-amino-3-oxopropyl)-5,14-bis((R)-1-hydroxyethyl)-11-(2-mercaptopropan-2-yl)-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazaheptadecanamido)-N1-((3S,6S,9S,15S,18S,21R)-9-(4-acetamidobutyl)-1-amino-6-(2-amino-2-oxoethyl)-18-(4-(2-aminoethoxy)benzyl)-3-carbamoyl-22-mercapto-12,12,22-trimethyl-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 |
C85H121N21O22S2
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| Molecular Weight |
1853.162
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)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(=O)[C@@H](NC(C)=O)[C@@H](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/C85H121N21O22S2/c1-42(107)66(94-45(4)110)79(124)105-69(85(9,10)130)80(125)96-55(28-30-62(87)111)72(117)103-67(43(2)108)78(123)100-60(38-50-41-93-53-20-14-13-19-52(50)53)75(120)95-56(29-31-63(88)112)73(118)104-68(84(7,8)129)81(126)101-58(36-46-23-26-51(27-24-46)128-34-32-86)74(119)98-59(37-47-22-25-48-17-11-12-18-49(48)35-47)77(122)106-83(5,6)82(127)102-54(21-15-16-33-92-44(3)109)71(116)99-61(40-65(90)114)76(121)97-57(70(91)115)39-64(89)113/h11-14,17-20,22-27,35,41-43,54-61,66-69,93,107-108,129-130H,15-16,21,28-34,36-40,86H2,1-10H3,(H2,87,111)(H2,88,112)(H2,89,113)(H2,90,114)(H2,91,115)(H,92,109)(H,94,110)(H,95,120)(H,96,125)(H,97,121)(H,98,119)(H,99,116)(H,100,123)(H,101,126)(H,102,127)(H,103,117)(H,104,118)(H,105,124)(H,106,122)/t42-,43-,54+,55+,56+,57+,58+,59+,60+,61+,66+,67+,68-,69-/m1/s1
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| InChIKey |
KWSPWTCCLJADAX-QTTXIHOISA-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