Standard InChI: InChI=1S/C18H28N8/c19-16-22-17(20)24-18(23-16)21-9-5-2-6-10-25-11-13-26(14-12-25)15-7-3-1-4-8-15/h1,3-4,7-8H,2,5-6,9-14H2,(H5,19,20,21,22,23,24)
Standard InChI Key: CEYHRGCVTQARPC-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: 356.48
Molecular Weight (Monoisotopic): 356.2437
AlogP: 1.44
#Rotatable Bonds: 8
Polar Surface Area: 109.22
Molecular Species: BASE
HBA: 8
HBD: 3
#RO5 Violations: 0
HBA (Lipinski): 8
HBD (Lipinski): 5
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 9.45
CX LogP: 2.49
CX LogD: -0.37
Aromatic Rings: 2
Heavy Atoms: 26
QED Weighted: 0.61
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]
