General Information of the Compound
| Compound ID |
CP0951372
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| Compound Name |
(S)-2-((2S,5S,8S,11R,14S)-2-((1H-indol-3-yl)methyl)-8-(3-amino-3-oxopropyl)-14-benzyl-5-((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 |
C90H123N21O21S2
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| Molecular Weight |
1899.234
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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](Cc1ccccc1)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/C90H123N21O21S2/c1-47(112)72(108-77(121)60(32-34-68(92)115)101-85(129)73(89(6,7)133)110-82(126)63(99-49(3)114)40-50-19-11-10-12-20-50)84(128)105-66(43-55-46-98-58-24-16-15-23-57(55)58)80(124)100-61(33-35-69(93)116)78(122)109-74(90(8,9)134)86(130)106-64(41-51-27-30-56(31-28-51)132-38-36-91)79(123)103-65(42-52-26-29-53-21-13-14-22-54(53)39-52)83(127)111-88(4,5)87(131)107-59(25-17-18-37-97-48(2)113)76(120)104-67(45-71(95)118)81(125)102-62(75(96)119)44-70(94)117/h10-16,19-24,26-31,39,46-47,59-67,72-74,98,112,133-134H,17-18,25,32-38,40-45,91H2,1-9H3,(H2,92,115)(H2,93,116)(H2,94,117)(H2,95,118)(H2,96,119)(H,97,113)(H,99,114)(H,100,124)(H,101,129)(H,102,125)(H,103,123)(H,104,120)(H,105,128)(H,106,130)(H,107,131)(H,108,121)(H,109,122)(H,110,126)(H,111,127)/t47-,59+,60+,61+,62+,63+,64+,65+,66+,67+,72+,73-,74-/m1/s1
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| InChIKey |
CHTFYCULEQJHTJ-IVJGPCBASA-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