General Information of the Compound
| Compound ID |
CP0423581
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(1S,2S,10R,18R)-6-(4-chlorophenyl)-19-methyl-2-phenylmethoxy-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaen-13-ol
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C33H29ClN2O3
|
||||||||||||||||||
| Molecular Weight |
537.059
|
||||||||||||||||||
| Canonical SMILES |
CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@]3(Cc1cc(cnc41)-c1ccc(Cl)cc1)OCc1ccccc1)ccc5O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C33H29ClN2O3/c1-36-14-13-32-28-22-9-12-26(37)30(28)39-31(32)29-23(15-24(18-35-29)21-7-10-25(34)11-8-21)17-33(32,27(36)16-22)38-19-20-5-3-2-4-6-20/h2-12,15,18,27,31,37H,13-14,16-17,19H2,1H3/t27-,31+,32+,33-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
YYSCTYIWGJPHIQ-OUDZLNJNSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
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