General Information of the Compound
Compound ID
CP0457206
Compound Name
N-(2-hydroxyethyl)-N-methyl-4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]benzamide
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Synonyms
AZD-7268
Enkephalinergic receptor modulator (oral, depression, anxiety), AstraZeneca
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Structure
Formula
C29H30N4O2S
Molecular Weight
498.652
Canonical SMILES
CN(CCO)C(=O)c1ccc(cc1)C(=C1CCN(Cc2cscn2)CC1)c1cccc2cccnc12
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InChI
InChI=1S/C29H30N4O2S/c1-32(16-17-34)29(35)24-9-7-21(8-10-24)27(26-6-2-4-23-5-3-13-30-28(23)26)22-11-14-33(15-12-22)18-25-19-36-20-31-25/h2-10,13,19-20,34H,11-12,14-18H2,1H3
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InChIKey
ZJKUETLEJYCOBO-UHFFFAOYSA-N
CAS
1018988-00-5
Physicochemical Property
logP
4.8535
Rotatable Bonds
7
Heavy Atom Count
36
Polar Areas
69.56
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
36

"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).

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PubChem ID
CID: 24772484
SID: 49694488
ChEMBL ID
CHEMBL1946618
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 0.28 nM
   TI
   LI
   LO
   TS
Protein ID: PT01515, Mu-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 460 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( AZD-7268 )
Drug Name AZD-7268
Company AstraZeneca plc
Indication
Anxiety disorder
Phase 2