Standard InChI: InChI=1S/C22H24N2OS/c25-20(22-23-19-9-4-5-11-21(19)26-22)10-6-14-24-15-12-18(13-16-24)17-7-2-1-3-8-17/h1-5,7-9,11,18H,6,10,12-16H2
Standard InChI Key: IAMJESJLDAFTKX-UHFFFAOYSA-N
Associated Targets(Human)
Serotonin 1a (5-HT1a) receptor 14969 Activities
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Serotonin transporter 12625 Activities
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Serotonin 2a (5-HT2a) receptor 14758 Activities
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Serotonin 2c (5-HT2c) receptor 11471 Activities
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Serotonin 7 (5-HT7) receptor 5576 Activities
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Dopamine D2 receptor 23596 Activities
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Associated Targets(non-human)
Dopamine D4 receptor 285 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: 364.51
Molecular Weight (Monoisotopic): 364.1609
AlogP: 5.14
#Rotatable Bonds: 6
Polar Surface Area: 33.20
Molecular Species: NEUTRAL
HBA: 4
HBD: 0
#RO5 Violations: 1
HBA (Lipinski): 3
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 1
CX Acidic pKa:
CX Basic pKa: 8.06
CX LogP: 4.74
CX LogD: 3.99
Aromatic Rings: 3
Heavy Atoms: 26
QED Weighted: 0.57
Np Likeness Score: -1.34
References
1.Zhu XY, Etukala JR, Eyunni SV, Setola V, Roth BL, Ablordeppey SY.. (2012) Benzothiazoles as probes for the 5HT1A receptor and the serotonin transporter (SERT): a search for new dual-acting agents as potential antidepressants., 53 [PMID:22520153][10.1016/j.ejmech.2012.03.042]
