General Information of the Compound
Compound ID
CP0908486
Compound Name
(6S,7S)-4,5,6,7-Tetrahydro-7-hydroxy-6-[(1-methylethyl)amino]imidazo[4,5,1-jk][1]benzazepin-2(1H)-one Hydrochloride
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Structure
Formula
C14H20ClN3O2
Molecular Weight
297.786
Canonical SMILES
CC(C)N[C@H]1CCn2c(=O)[nH]c3cccc(c32)[C@@H]1O.Cl
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InChI
InChI=1S/C14H19N3O2.ClH/c1-8(2)15-11-6-7-17-12-9(13(11)18)4-3-5-10(12)16-14(17)19;/h3-5,8,11,13,15,18H,6-7H2,1-2H3,(H,16,19);1H/t11-,13-;/m0./s1
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InChIKey
GIEFXLLRTJNFGT-JZKFLRDJSA-N
Physicochemical Property
logP
1.5551
Rotatable Bonds
2
Heavy Atom Count
20
Polar Areas
70.05
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
20

"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: 25257237
SID: 58091370
ChEMBL ID
CHEMBL470585
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: PT01515, Mu-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 17000 nM
   TI
   LI
   LO
   TS
2
Ki = 7000 nM
   TI
   LI
   LO
   TS