General Information of the Compound
| Compound ID |
CP0851373
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| Compound Name |
3-endo-(8-{2-[cyclohexylmethyl-((S)-4-dimethylamino-2-hydroxy-butyryl)-amino]-ethyl}-8-aza-bicyclo[3.2.1]oct-3-yl)-benzamide
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| Formula |
C29H46N4O3
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| Molecular Weight |
498.712
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| Canonical SMILES |
CN(C)CC[C@H](O)C(=O)N(CCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)CC1CCCCC1
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| InChI |
InChI=1S/C29H46N4O3/c1-31(2)14-13-27(34)29(36)32(20-21-7-4-3-5-8-21)15-16-33-25-11-12-26(33)19-24(18-25)22-9-6-10-23(17-22)28(30)35/h6,9-10,17,21,24-27,34H,3-5,7-8,11-16,18-20H2,1-2H3,(H2,30,35)/t24-,25+,26-,27-/m0/s1
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| InChIKey |
OQUQTPKBHZJHPG-XUJYPJAKSA-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: PT01188, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor