Standard InChI: InChI=1S/C26H34N4O2.ClH/c1-26(22-12-6-3-7-13-22)24(31)27(2)25(32)30(26)17-11-5-10-16-28-18-20-29(21-19-28)23-14-8-4-9-15-23;/h3-4,6-9,12-15H,5,10-11,16-21H2,1-2H3;1H
Standard InChI Key: GELFDQDYMKEZRK-UHFFFAOYSA-N
Associated Targets(Human)
Serotonin 1a (5-HT1a) receptor 14969 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Serotonin 6 (5-HT6) receptor 9749 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Associated Targets(non-human)
Adrenergic receptor alpha-1 5652 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Alpha-1a adrenergic receptor 3346 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Alpha-1b adrenergic receptor 4 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Alpha-1d adrenergic receptor 1475 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: Small molecule
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: 434.58
Molecular Weight (Monoisotopic): 434.2682
AlogP: 3.79
#Rotatable Bonds: 8
Polar Surface Area: 47.10
Molecular Species: BASE
HBA: 4
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 6
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 8.55
CX LogP: 4.15
CX LogD: 2.97
Aromatic Rings: 2
Heavy Atoms: 32
QED Weighted: 0.47
Np Likeness Score: -0.87
References
1.Handzlik J, Bojarski AJ, Satała G, Kubacka M, Sadek B, Ashoor A, Siwek A, Więcek M, Kucwaj K, Filipek B, Kieć-Kononowicz K.. (2014) SAR-studies on the importance of aromatic ring topologies in search for selective 5-HT(7) receptor ligands among phenylpiperazine hydantoin derivatives., 78 [PMID:24691057][10.1016/j.ejmech.2014.01.065]
