General Information of the Compound
| Compound ID |
CP0575469
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| Compound Name |
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
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| Structure |
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| Formula |
C42H45N9O6S
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| Molecular Weight |
803.946
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| Canonical SMILES |
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1
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| InChI |
InChI=1S/C42H45N9O6S/c43-30(20-24-11-15-27(52)16-12-24)38(55)49-34(21-25-13-17-28(53)18-14-25)39(56)50-35(22-26-23-47-31-7-2-1-6-29(26)31)40(57)48-33(9-5-19-46-42(44)45)37(54)41-51-32-8-3-4-10-36(32)58-41/h1-4,6-8,10-18,23,30,33-35,47,52-53H,5,9,19-22,43H2,(H,48,57)(H,49,55)(H,50,56)(H4,44,45,46)/t30-,33-,34-,35-/m0/s1
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| InChIKey |
NGISGVXESYBXNH-RONNFESSSA-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