General Information of the Compound
| Compound ID |
CP0941158
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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-(4-((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)tetrahydro-2H-pyran-4-ylamino)-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 |
C88H117N21O22S2
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| Molecular Weight |
1885.163
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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)CCOCC2)cc1
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| InChI |
InChI=1S/C88H117N21O22S2/c1-45(110)69(106-78(122)64(43-68(92)115)104-83(127)71(87(5,6)133)108-79(123)59(97-46(2)111)37-47-16-9-8-10-17-47)81(125)102-62(40-52-44-96-55-21-14-13-20-54(52)55)76(120)98-57(29-30-65(89)112)74(118)107-70(86(3,4)132)82(126)103-60(38-48-24-27-53(130-7)28-25-48)75(119)100-61(39-49-23-26-50-18-11-12-19-51(50)36-49)80(124)109-88(31-34-131-35-32-88)84(128)105-56(22-15-33-95-85(94)129)73(117)101-63(42-67(91)114)77(121)99-58(72(93)116)41-66(90)113/h8-14,16-21,23-28,36,44-45,56-64,69-71,96,110,132-133H,15,22,29-35,37-43H2,1-7H3,(H2,89,112)(H2,90,113)(H2,91,114)(H2,92,115)(H2,93,116)(H,97,111)(H,98,120)(H,99,121)(H,100,119)(H,101,117)(H,102,125)(H,103,126)(H,104,127)(H,105,128)(H,106,122)(H,107,118)(H,108,123)(H,109,124)(H3,94,95,129)/t45-,56+,57+,58+,59-,60+,61+,62+,63+,64+,69+,70-,71-/m1/s1
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| InChIKey |
KBRDLOVXRMCQMR-QSARAGFRSA-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