Standard InChI: InChI=1S/C23H24Cl2N8/c24-17-5-3-7-19(20(17)25)32-10-12-33(13-11-32)23-30-21(26)29-22(31-23)27-9-8-15-14-28-18-6-2-1-4-16(15)18/h1-7,14,28H,8-13H2,(H3,26,27,29,30,31)
Standard InChI Key: KMXCBWFCHIVUJL-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: 483.41
Molecular Weight (Monoisotopic): 482.1501
AlogP: 4.22
#Rotatable Bonds: 6
Polar Surface Area: 98.99
Molecular Species: BASE
HBA: 7
HBD: 3
#RO5 Violations: 0
HBA (Lipinski): 8
HBD (Lipinski): 4
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 9.03
CX LogP: 5.70
CX LogD: 4.23
Aromatic Rings: 4
Heavy Atoms: 33
QED Weighted: 0.38
Np Likeness Score: -1.32
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]
