General Information of the Compound
| Compound ID |
CP0176551
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| Compound Name |
(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
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| Structure |
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| Formula |
C44H50ClN5O5
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| Molecular Weight |
764.367
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| Canonical SMILES |
CCC(=O)N(C1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1ccccc1
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| InChI |
InChI=1S/C44H50ClN5O5/c1-4-41(52)50(34-12-6-5-7-13-34)35-18-20-48(21-19-35)44(55)39(24-30-14-16-33(45)17-15-30)47-42(53)40-25-31-10-8-9-11-32(31)27-49(40)43(54)38(46)26-37-28(2)22-36(51)23-29(37)3/h5-17,22-23,35,38-40,51H,4,18-21,24-27,46H2,1-3H3,(H,47,53)/t38-,39+,40-/m0/s1
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| InChIKey |
UAOWACOVBZWCJS-UHULTCERSA-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: PT01200, Delta-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor