Standard InChI: InChI=1S/C20H21F2N3O/c21-17-7-6-15(10-18(17)22)13-26-16-4-3-8-24(11-16)12-19-20-5-1-2-9-25(20)14-23-19/h1-2,5-7,9-10,14,16H,3-4,8,11-13H2/t16-/m0/s1
Standard InChI Key: HSKYGLYKZWIIPN-INIZCTEOSA-N
Associated Targets(Human)
Dopamine D4 receptor 7907 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Dopamine D1 receptor 9720 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Dopamine D2 receptor 23596 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Dopamine D3 receptor 14368 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Dopamine D5 receptor 1597 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type:
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
Drug Indications
MESH ID
MESH Heading
EFO IDs
EFO Terms
Max Phase for Indication
References
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Properties
Molecular Weight: 357.40
Molecular Weight (Monoisotopic): 357.1653
AlogP: 3.79
#Rotatable Bonds: 5
Polar Surface Area: 29.77
Molecular Species: NEUTRAL
HBA: 4
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 4
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 7.38
CX LogP: 2.86
CX LogD: 2.58
Aromatic Rings: 3
Heavy Atoms: 26
QED Weighted: 0.70
Np Likeness Score: -1.64
References
1.Tolentino KT, Mashinson V, Vadukoot AK, Hopkins CR.. (2022) Discovery and characterization of benzyloxy piperidine based dopamine 4 receptor antagonists., 61 [PMID:35151866][10.1016/j.bmcl.2022.128615]
