Standard InChI: InChI=1S/C21H21Cl2N7O/c22-15-5-3-7-17(18(15)23)31-11-10-26-21-29-19(24)28-20(30-21)25-9-8-13-12-27-16-6-2-1-4-14(13)16/h1-7,12,27H,8-11H2,(H4,24,25,26,28,29,30)
Standard InChI Key: XEZKYOPQXMSHAV-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: 458.35
Molecular Weight (Monoisotopic): 457.1185
AlogP: 4.39
#Rotatable Bonds: 9
Polar Surface Area: 113.77
Molecular Species: BASE
HBA: 7
HBD: 4
#RO5 Violations: 0
HBA (Lipinski): 8
HBD (Lipinski): 5
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 9.20
CX LogP: 4.97
CX LogD: 3.39
Aromatic Rings: 4
Heavy Atoms: 31
QED Weighted: 0.28
Np Likeness Score: -1.06
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]
