Standard InChI: InChI=1S/C24H22N4/c1-17-14-23-21-11-7-6-10-19(21)15-20(28(23)26-17)12-13-24-25-22(16-27(24)2)18-8-4-3-5-9-18/h3-11,14-16H,12-13H2,1-2H3
Standard InChI Key: BWAVCWOIDAVRCM-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 2A 1799 Activities
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Phosphodiesterase 10A 5542 Activities
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Phosphodiesterase 1C 228 Activities
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Phosphodiesterase 3A 3309 Activities
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Phosphodiesterase 4D 3546 Activities
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Phosphodiesterase 7B 96 Activities
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Phosphodiesterase 8A 260 Activities
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Phosphodiesterase 9A 1131 Activities
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Phosphodiesterase 11A 449 Activities
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Associated Targets(non-human)
MDCK 10148 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type: Small molecule
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 366.47
Molecular Weight (Monoisotopic): 366.1844
AlogP: 4.98
#Rotatable Bonds: 4
Polar Surface Area: 35.12
Molecular Species: NEUTRAL
HBA: 4
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 4
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 5.95
CX LogP: 4.93
CX LogD: 4.91
Aromatic Rings: 5
Heavy Atoms: 28
QED Weighted: 0.45
Np Likeness Score: -1.07
References
1.Dore A, Asproni B, Scampuddu A, Pinna GA, Christoffersen CT, Langgård M, Kehler J.. (2014) Synthesis and SAR study of novel tricyclic pyrazoles as potent phosphodiesterase 10A inhibitors., 84 [PMID:25016376][10.1016/j.ejmech.2014.07.020]
