General Information of the Compound
| Compound ID |
CP0449535
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| Compound Name |
(1S,2S,13R,21R)-9-amino-22-(cyclopropylmethyl)-16-(2-phenylethoxy)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-2-ol
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| Structure |
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| Formula |
C34H35N3O3
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| Molecular Weight |
533.672
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| Canonical SMILES |
Nc1cccc2c3C[C@@]4(O)[C@H]5Cc6ccc(OCCc7ccccc7)c7O[C@@H](c3[nH]c12)[C@]4(CCN5CC1CC1)c67
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| InChI |
InChI=1S/C34H35N3O3/c35-25-8-4-7-23-24-18-34(38)27-17-22-11-12-26(39-16-13-20-5-2-1-3-6-20)31-28(22)33(34,14-15-37(27)19-21-9-10-21)32(40-31)30(24)36-29(23)25/h1-8,11-12,21,27,32,36,38H,9-10,13-19,35H2/t27-,32+,33+,34-/m1/s1
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| InChIKey |
HXOIETBHRZNHME-WDJKZLNSSA-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