General Information of the Compound
| Compound ID |
CP0429566
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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-naphthalen-2-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 |
C44H46N8O6S
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| Molecular Weight |
814.969
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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](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1
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| InChI |
InChI=1S/C44H46N8O6S/c45-33(23-26-12-17-31(53)18-13-26)40(56)50-36(24-27-14-19-32(54)20-15-27)42(58)51-37(25-28-11-16-29-6-1-2-7-30(29)22-28)41(57)49-35(9-5-21-48-44(46)47)39(55)43-52-34-8-3-4-10-38(34)59-43/h1-4,6-8,10-20,22,33,35-37,53-54H,5,9,21,23-25,45H2,(H,49,57)(H,50,56)(H,51,58)(H4,46,47,48)/t33-,35-,36-,37-/m0/s1
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| InChIKey |
YPWJIKBTZDMKKW-ZWYULGIKSA-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