General Information of the Compound
| Compound ID |
CP0907046
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| Compound Name |
(S)-2-((2S,5S,8S,11R,14R)-2-((1H-indol-3-yl)methyl)-8-(2-amino-2-oxoethyl)-14-benzyl-5-((R)-1-hydroxyethyl)-11-(2-mercaptopropan-2-yl)-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazaheptadecanamido)-N1-((R)-1-((S)-1-((S)-1-(1-((S)-1-((S)-4-amino-1-((S)-1,4-diamino-1,4-dioxobutan-2-ylamino)-1,4-dioxobutan-2-ylamino)-1-oxo-5-ureidopentan-2-ylcarbamoyl)cyclohexylamino)-3-(naphthalen-2-yl)-1-oxopropan-2-ylamino)-3-(4-methoxyphenyl)-1-oxopropan-2-ylamino)-3-mercapto-3-methyl-1-oxobutan-2-yl)pentanediamide
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| Structure |
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| Formula |
C89H119N21O21S2
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| Molecular Weight |
1883.191
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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](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NC2(C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)CCCCC2)cc1
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| InChI |
InChI=1S/C89H119N21O21S2/c1-46(111)70(107-79(123)65(44-69(93)116)105-84(128)72(88(5,6)133)109-80(124)60(98-47(2)112)38-48-19-10-8-11-20-48)82(126)103-63(41-53-45-97-56-24-15-14-23-55(53)56)77(121)99-58(32-33-66(90)113)75(119)108-71(87(3,4)132)83(127)104-61(39-49-27-30-54(131-7)31-28-49)76(120)101-62(40-50-26-29-51-21-12-13-22-52(51)37-50)81(125)110-89(34-16-9-17-35-89)85(129)106-57(25-18-36-96-86(95)130)74(118)102-64(43-68(92)115)78(122)100-59(73(94)117)42-67(91)114/h8,10-15,19-24,26-31,37,45-46,57-65,70-72,97,111,132-133H,9,16-18,25,32-36,38-44H2,1-7H3,(H2,90,113)(H2,91,114)(H2,92,115)(H2,93,116)(H2,94,117)(H,98,112)(H,99,121)(H,100,122)(H,101,120)(H,102,118)(H,103,126)(H,104,127)(H,105,128)(H,106,129)(H,107,123)(H,108,119)(H,109,124)(H,110,125)(H3,95,96,130)/t46-,57+,58+,59+,60-,61+,62+,63+,64+,65+,70+,71-,72-/m1/s1
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| InChIKey |
JZWCGCWPWPQKKH-ZKMQFQELSA-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