General Information of the Compound
Compound ID
CP0400239
Compound Name
3-methyl-8-(2-methylphenyl)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
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Structure
Formula
C24H25NO
Molecular Weight
343.47
Canonical SMILES
CN1CCc2cc(c(O)cc2C(C1)c1ccccc1)-c1ccccc1C
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InChI
InChI=1S/C24H25NO/c1-17-8-6-7-11-20(17)22-14-19-12-13-25(2)16-23(21(19)15-24(22)26)18-9-4-3-5-10-18/h3-11,14-15,23,26H,12-13,16H2,1-2H3
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InChIKey
XPPRXZLCSISYMO-UHFFFAOYSA-N
Physicochemical Property
logP
4.98742
Rotatable Bonds
2
Heavy Atom Count
26
Polar Areas
23.47
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
26

"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: 118711263
ChEMBL ID
CHEMBL3325914
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: PT01195, D(1A) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 912 nM
   TI
   LI
   LO
   TS
Protein ID: PT01005, D(2) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 1000 nM
   TI
   LI
   LO
   TS