General Information of the Compound
| Compound ID |
CP0851311
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| Compound Name |
3-endo-(8-{2-[(4,4-difluorocyclohexylmethyl)-((S)-4-dimethylamino-2-hydroxybutyryl)amino]ethyl}-8-azabicyclo[3.2.1]oct-3-yl)-benzamide bis trifluoroacetate salt
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| Formula |
C33H46F8N4O7
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| Molecular Weight |
762.736
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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)CC1CCC(F)(F)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C29H44F2N4O3.2C2HF3O2/c1-33(2)13-10-26(36)28(38)34(19-20-8-11-29(30,31)12-9-20)14-15-35-24-6-7-25(35)18-23(17-24)21-4-3-5-22(16-21)27(32)37;2*3-2(4,5)1(6)7/h3-5,16,20,23-26,36H,6-15,17-19H2,1-2H3,(H2,32,37);2*(H,6,7)/t23-,24+,25-,26-;;/m0../s1
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| InChIKey |
JYVFUZRIAMYPQW-CXMPVQPESA-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