General Information of the Compound
| Compound ID |
CP0708284
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| Compound Name |
(S)-N1-((2S,5S,8S,11S,14S)-8-((1H-indol-3-yl)methyl)-5-benzyl-14-carbamoyl-1-(1H-indol-3-yl)-11-isobutyl-16-methyl-3,6,9,12-tetraoxo-4,7,10,13-tetraazaheptadecan-2-yl)-2-((S)-2-((S)-1-((S)-6-amino-2-((S)-1-((S)-2-amino-5-guanidinopentanoyl)pyrrolidine-2-carboxamido)hexanoyl)pyrrolidine-2-carboxamido)-3-phenylpropanamido)pentanediamide
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| Structure |
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| Formula |
C79H109N19O12
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| Molecular Weight |
1516.862
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(N)=O
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| InChI |
InChI=1S/C79H109N19O12/c1-46(2)38-59(68(83)100)91-70(102)60(39-47(3)4)92-73(105)64(43-51-45-88-56-28-14-12-25-53(51)56)95-72(104)61(40-48-20-7-5-8-21-48)93-74(106)63(42-50-44-87-55-27-13-11-24-52(50)55)94-69(101)57(32-33-67(82)99)89-71(103)62(41-49-22-9-6-10-23-49)96-76(108)66-31-19-37-98(66)78(110)58(29-15-16-34-80)90-75(107)65-30-18-36-97(65)77(109)54(81)26-17-35-86-79(84)85/h5-14,20-25,27-28,44-47,54,57-66,87-88H,15-19,26,29-43,80-81H2,1-4H3,(H2,82,99)(H2,83,100)(H,89,103)(H,90,107)(H,91,102)(H,92,105)(H,93,106)(H,94,101)(H,95,104)(H,96,108)(H4,84,85,86)/t54-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1
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| InChIKey |
XVOCEQLNJQGCQG-UNAVROQCSA-N
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| CAS |
96736-12-8
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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