Standard InChI: InChI=1S/C13H17NO.C4H4O4/c1-9-4-3-5-11(8-9)13(15)10(2)14-12-6-7-12;5-3(6)1-2-4(7)8/h3-5,8,10,12,14H,6-7H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
Standard InChI Key: XZZAUYYNSPXRGC-WLHGVMLRSA-N
Associated Targets(Human)
Serotonin 2a (5-HT2a) receptor 14758 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Serotonin 2b (5-HT2b) receptor 10323 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Serotonin 1a (5-HT1a) receptor 14969 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Associated Targets(non-human)
Dopamine transporter 6071 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Serotonin transporter 6087 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Transporter 332 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: 203.28
Molecular Weight (Monoisotopic): 203.1310
AlogP: 2.32
#Rotatable Bonds: 4
Polar Surface Area: 29.10
Molecular Species: NEUTRAL
HBA: 2
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 2
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 7.81
CX LogP: 2.59
CX LogD: 2.04
Aromatic Rings: 1
Heavy Atoms: 15
QED Weighted: 0.76
Np Likeness Score: -0.85
References
1.Blough BE, Landavazo A, Partilla JS, Baumann MH, Decker AM, Page KM, Rothman RB.. (2014) Hybrid dopamine uptake blocker-serotonin releaser ligands: a new twist on transporter-focused therapeutics., 5 (6):[PMID:24944732][10.1021/ml500113s]
