Standard InChI: InChI=1S/C20H23N5OS/c26-17(19-23-16-6-1-2-8-18(16)27-19)7-3-4-11-24-12-14-25(15-13-24)20-21-9-5-10-22-20/h1-2,5-6,8-10H,3-4,7,11-15H2
Standard InChI Key: DYFDYWXRTZSUEM-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: 381.51
Molecular Weight (Monoisotopic): 381.1623
AlogP: 3.26
#Rotatable Bonds: 7
Polar Surface Area: 62.22
Molecular Species: NEUTRAL
HBA: 7
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 6
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 6.96
CX LogP: 3.40
CX LogD: 3.27
Aromatic Rings: 3
Heavy Atoms: 27
QED Weighted: 0.46
Np Likeness Score: -1.84
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]
