Molecular Details
DICL_CP_0309964
- 6-chloro-1,4-dihydroquinazolin-2-amine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0309964
PubChem CID
Molecular Formula
C8H8ClN3 Molecular Weight
181.626 g/mol
Synonyms/Alias
[CHEMBL536539; CHEMBL2436555; CHEMBL1188501; BDBM50371441; BDBM50441458; 2-amino-6-chloro-3;4-dihydroquinazoline; PD085853]
InChI Key
XXJMPUMRHCNWPW-UHFFFAOYSA-N
InChI
InChI=1S/C8H8ClN3/c9-6-1-2-7-5(3-6)4-11-8(10)12-7/h1-3H,4H2,(H3,10,11,12)
IUPAC Name
6-chloro-1,4-dihydroquinazolin-2-amine
CAS Number
183721-15-5
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
20 21 0 0 0 0 0 0 0 0999 V2000
0.4897 -1.8115 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5391 -0.7080 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1573 0.617...
Experimental Data
Activity Data
Target Ion Channel
5-hydroxytryptamine receptor 3A
Uniprot Accession Number
Function
Antagonist
Species
Mus musculus (Mouse)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 80 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
Not mention
Holding Potential
Not specified
Temperature
Not mention
Test Method
Binding assay ([3H] LY278584)
Test Species
Xenopus laevis oocyte
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
12
Rotatable Bonds
0
logP
1.5802
Complexity
50.4011
TPSA (Ų)
50.41
H-Bond Donors
2
H-Bond Acceptors
3
Ring Count
2