General Information of the Compound
Compound ID
CP0444538
Compound Name
2-(2,6-dichlorophenyl)-1- ((1S,3R)-5-(1-ethyl-1H- pyrazol-4-yl)-3- (hydroxymethyl)-1-methyl- 3,4-dihydroisoquinolin-2(1H)- yl)ethan-1-one
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Structure
Formula
C24H25Cl2N3O2
Molecular Weight
458.389
Canonical SMILES
CCn1cc(cn1)-c1cccc2[C@H](C)N([C@@H](CO)Cc12)C(=O)Cc1c(Cl)cccc1Cl
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InChI
InChI=1S/C24H25Cl2N3O2/c1-3-28-13-16(12-27-28)19-7-4-6-18-15(2)29(17(14-30)10-20(18)19)24(31)11-21-22(25)8-5-9-23(21)26/h4-9,12-13,15,17,30H,3,10-11,14H2,1-2H3/t15-,17+/m0/s1
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InChIKey
YYXGUZDGIAJZJN-DOTOQJQBSA-N
Physicochemical Property
logP
4.9261
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
58.36
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
31

"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: 146192966
ChEMBL ID
CHEMBL4573538
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)  2
1
EC50 = 15.9 nM
   TI
   LI
   LO
   TS
2
EC50 = 172 nM
   TI
   LI
   LO
   TS