Standard InChI: InChI=1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2
Standard InChI Key: PQXKDMSYBGKCJA-UHFFFAOYSA-N
Associated Targets(Human)
Serotonin 7 (5-HT7) receptor 5576 Activities
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Serotonin 2a (5-HT2a) receptor 14758 Activities
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Dopamine D2 receptor 23596 Activities
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Serotonin 1a (5-HT1a) receptor 14969 Activities
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Alpha-2c adrenergic receptor 4876 Activities
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Molecule Features
Natural Product: Yes
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type:
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 492.69
Molecular Weight (Monoisotopic): 492.2559
AlogP: 4.26
#Rotatable Bonds: 5
Polar Surface Area: 56.75
Molecular Species: NEUTRAL
HBA: 6
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 6
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 8.50
CX LogP: 4.56
CX LogD: 3.43
Aromatic Rings: 2
Heavy Atoms: 35
QED Weighted: 0.58
Np Likeness Score: -0.78
References
1.Kucwaj-Brysz K, Baltrukevich H, Czarnota K, Handzlik J.. (2021) Chemical update on the potential for serotonin 5-HT6 and 5-HT7 receptor agents in the treatment of Alzheimer's disease., 49 [PMID:34311086][10.1016/j.bmcl.2021.128275]
