Standard InChI: InChI=1S/C20H32N8O/c1-29-17-9-5-4-8-16(17)28-14-12-27(13-15-28)11-7-3-2-6-10-23-20-25-18(21)24-19(22)26-20/h4-5,8-9H,2-3,6-7,10-15H2,1H3,(H5,21,22,23,24,25,26)
Standard InChI Key: LXKSIEBMEPDEFX-UHFFFAOYSA-N
Associated Targets(Human)
Serotonin 1a (5-HT1a) receptor 14969 Activities
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Serotonin 2a (5-HT2a) receptor 14758 Activities
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Serotonin 6 (5-HT6) receptor 9749 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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Molecule Features
Natural Product: No
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: 400.53
Molecular Weight (Monoisotopic): 400.2699
AlogP: 1.84
#Rotatable Bonds: 10
Polar Surface Area: 118.45
Molecular Species: BASE
HBA: 9
HBD: 3
#RO5 Violations: 0
HBA (Lipinski): 9
HBD (Lipinski): 5
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 9.42
CX LogP: 2.77
CX LogD: 0.20
Aromatic Rings: 2
Heavy Atoms: 29
QED Weighted: 0.51
Np Likeness Score: -1.35
References
1.Kułaga D, Drabczyk AK, Satała G, Latacz G, Rózga K, Plażuk D, Jaśkowska J.. (2022) Design and synthesis of new potent 5-HT7 receptor ligands as a candidate for the treatment of central nervous system diseases., 227 [PMID:34710746][10.1016/j.ejmech.2021.113931]
