General Information of the Compound
| Compound ID |
CP0578648
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| Compound Name |
4-[3-[2-(dimethylamino)ethoxy]-5-[[(3S,6S,9S,17R,20S)-6-(hydroxymethyl)-20-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]-2,5,8,12-tetraoxo-3-[(1R)-1-phosphonooxyethyl]-16-oxa-1,4,7,13-tetrazabicyclo[15.3.0]icosan-9-yl]carbamoyl]phenoxy]butanoic acid
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| Structure |
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| Formula |
C41H64N7O18P
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| Molecular Weight |
973.968
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| Canonical SMILES |
COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CC[C@H]2OCCNC(=O)CC[C@H](NC(=O)c3cc(OCCCC(O)=O)cc(OCCN(C)C)c3)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)OP(O)(O)=O)C(=O)N12
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| InChI |
InChI=1S/C41H64N7O18P/c1-23(2)18-29(41(58)62-6)44-39(56)31-10-12-33-48(31)40(57)35(24(3)66-67(59,60)61)46-38(55)30(22-49)45-37(54)28(9-11-32(50)42-13-16-65-33)43-36(53)25-19-26(63-15-7-8-34(51)52)21-27(20-25)64-17-14-47(4)5/h19-21,23-24,28-31,33,35,49H,7-18,22H2,1-6H3,(H,42,50)(H,43,53)(H,44,56)(H,45,54)(H,46,55)(H,51,52)(H2,59,60,61)/t24-,28+,29+,30+,31+,33-,35+/m1/s1
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| InChIKey |
ADASRLGYHVXZRO-DKLZTFJRSA-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