General Information of the Compound
| Compound ID |
CP0942304
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| Compound Name |
(4S,7S,10S,13S)-13-((R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-ylcarbamoyl)-10-benzyl-7-(4-(hydroxy(phosphono)methyl)benzyl)-2,5,8,11-tetraoxo-4-(pyridin-3-ylmethyl)-3,6,9,12-tetraazahexadecan-16-oic acid
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| Structure |
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| Formula |
C46H53N8O12P
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| Molecular Weight |
940.948
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| Canonical SMILES |
CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(C(O)P(=O)(O)O)cc1)NC(=O)[C@H](Cc1cccnc1)NC(C)=O
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| InChI |
InChI=1S/C46H53N8O12P/c1-27(55)50-36(23-30-11-8-20-48-25-30)43(60)52-38(22-29-14-16-31(17-15-29)46(63)67(64,65)66)45(62)53-37(21-28-9-4-3-5-10-28)44(61)51-35(18-19-40(56)57)42(59)54-39(41(58)47-2)24-32-26-49-34-13-7-6-12-33(32)34/h3-17,20,25-26,35-39,46,49,63H,18-19,21-24H2,1-2H3,(H,47,58)(H,50,55)(H,51,61)(H,52,60)(H,53,62)(H,54,59)(H,56,57)(H2,64,65,66)/t35-,36-,37-,38-,39+,46?/m0/s1
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| InChIKey |
OUDXTSFKZWIWFG-GWMHSOKVSA-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