General Information of the Compound
| Compound ID |
CP0548661
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| Compound Name |
(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-(3-thiophen-3-ylphenyl)propan-2-yl]-5-(diaminomethylideneamino)pentanamide
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| Structure |
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| Formula |
C32H42N8O5S
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| Molecular Weight |
650.806
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| Canonical SMILES |
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cccc(c1)-c1ccsc1)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C32H42N8O5S/c1-18-11-23(41)12-19(2)24(18)15-25(33)29(43)39-26(7-4-9-37-32(35)36)31(45)40-27(30(44)38-16-28(34)42)14-20-5-3-6-21(13-20)22-8-10-46-17-22/h3,5-6,8,10-13,17,25-27,41H,4,7,9,14-16,33H2,1-2H3,(H2,34,42)(H,38,44)(H,39,43)(H,40,45)(H4,35,36,37)/t25-,26+,27-/m0/s1
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| InChIKey |
WTHOGRCQTCKRIC-VJGNERBWSA-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
Protein ID: PT01791, Delta-type opioid receptor
Protein ID: PT02699, Mu-type opioid receptor