Standard InChI: InChI=1S/C18H28N8O/c1-27-15-7-3-2-6-14(15)26-12-10-25(11-13-26)9-5-4-8-21-18-23-16(19)22-17(20)24-18/h2-3,6-7H,4-5,8-13H2,1H3,(H5,19,20,21,22,23,24)
Standard InChI Key: IBPKFKZAYBVENB-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: 372.48
Molecular Weight (Monoisotopic): 372.2386
AlogP: 1.06
#Rotatable Bonds: 8
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: 1.88
CX LogD: -0.50
Aromatic Rings: 2
Heavy Atoms: 27
QED Weighted: 0.58
Np Likeness Score: -1.49
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]
