General Information of the Compound
| Compound ID |
CP0913575
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| Compound Name |
{1-[(cyclohexylmethyl-{2-[3-endo-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]oct-8-yl]-ethyl}carbamoyl)methyl]cyclopentyl}acetic acid
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| Formula |
C31H46N2O4
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| Molecular Weight |
510.719
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| Canonical SMILES |
O=C(O)CC1(CC(=O)N(CCN2[C@@H]3CC[C@H]2C[C@@H](c2cccc(O)c2)C3)CC2CCCCC2)CCCC1
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| InChI |
InChI=1S/C31H46N2O4/c34-28-10-6-9-24(19-28)25-17-26-11-12-27(18-25)33(26)16-15-32(22-23-7-2-1-3-8-23)29(35)20-31(21-30(36)37)13-4-5-14-31/h6,9-10,19,23,25-27,34H,1-5,7-8,11-18,20-22H2,(H,36,37)/t25-,26+,27-
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| InChIKey |
HVATZLWEOZNBRM-LGKQTMLJSA-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