General Information of the Compound
| Compound ID |
CP0879674
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| Compound Name |
4N,13N-di(4-bromobenzyl)-20-azapentacyclo[7.6.5.02,7.010,15.016,20]icosa-2(7),3,5,12,14-pentaene-4,13-diamine
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| Structure |
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| Formula |
C33H31Br2N3
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| Molecular Weight |
629.44
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| Canonical SMILES |
Brc1ccc(CNc2ccc3c(c2)[C@H]2c4cc(NCc5ccc(Br)cc5)ccc4[C@H](C3)N3CCC[C@@H]23)cc1
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| InChI |
InChI=1S/C33H31Br2N3/c34-24-8-3-21(4-9-24)19-36-26-12-7-23-16-32-28-14-13-27(37-20-22-5-10-25(35)11-6-22)18-30(28)33(29(23)17-26)31-2-1-15-38(31)32/h3-14,17-18,31-33,36-37H,1-2,15-16,19-20H2/t31-,32-,33-/m0/s1
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| InChIKey |
XKSTYJQHOWKIKI-ZDCRTTOTSA-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: PT00983, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor