Standard InChI: InChI=1S/C13H17NO2.ClH/c1-9(14-11-6-7-11)13(15)10-4-3-5-12(8-10)16-2;/h3-5,8-9,11,14H,6-7H2,1-2H3;1H
Standard InChI Key: QTWRMZNTSSDFFZ-UHFFFAOYSA-N
Associated Targets(Human)
Serotonin 2a (5-HT2a) receptor 14758 Activities
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Serotonin 2b (5-HT2b) receptor 10323 Activities
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Serotonin 1a (5-HT1a) receptor 14969 Activities
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Associated Targets(non-human)
Dopamine transporter 6071 Activities
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Serotonin transporter 6087 Activities
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Transporter 332 Activities
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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
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Properties
Molecular Weight: 219.28
Molecular Weight (Monoisotopic): 219.1259
AlogP: 2.02
#Rotatable Bonds: 5
Polar Surface Area: 38.33
Molecular Species: NEUTRAL
HBA: 3
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 3
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 7.74
CX LogP: 1.92
CX LogD: 1.41
Aromatic Rings: 1
Heavy Atoms: 16
QED Weighted: 0.77
Np Likeness Score: -0.64
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]
