Standard InChI: InChI=1S/C21H21N3O2/c25-20(23-17-11-5-7-14-6-1-2-8-15(14)17)13-12-19-22-18-10-4-3-9-16(18)21(26)24-19/h1-4,6,8-10,17H,5,7,11-13H2,(H,23,25)(H,22,24,26)
Standard InChI Key: HHPRWTYVMCLEAL-UHFFFAOYSA-N
Associated Targets(Human)
Poly [ADP-ribose] polymerase 8 85 Activities
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Poly [ADP-ribose] polymerase 2 1185 Activities
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Poly [ADP-ribose] polymerase-1 6206 Activities
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Poly [ADP-ribose] polymerase 3 206 Activities
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Associated Targets(non-human)
Prion protein 315 Activities
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Major prion protein 73 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: 347.42
Molecular Weight (Monoisotopic): 347.1634
AlogP: 3.05
#Rotatable Bonds: 4
Polar Surface Area: 74.85
Molecular Species: NEUTRAL
HBA: 3
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 5
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.92
CX Basic pKa: 5.40
CX LogP: 2.73
CX LogD: 2.74
Aromatic Rings: 3
Heavy Atoms: 26
QED Weighted: 0.76
Np Likeness Score: -1.18
References
1.Hosokawa-Muto J, Kamatari YO, Nakamura HK, Kuwata K.. (2009) Variety of antiprion compounds discovered through an in silico screen based on cellular-form prion protein structure: Correlation between antiprion activity and binding affinity., 53 (2):[PMID:19015328][10.1128/aac.01112-08]
2.Lindgren AE, Karlberg T, Ekblad T, Spjut S, Thorsell AG, Andersson CD, Nhan TT, Hellsten V, Weigelt J, Linusson A, Schüler H, Elofsson M.. (2013) Chemical probes to study ADP-ribosylation: synthesis and biochemical evaluation of inhibitors of the human ADP-ribosyltransferase ARTD3/PARP3., 56 (23):[PMID:24188023][10.1021/jm401394u]
3.Pagadala NS, Bjorndahl TC, Joyce M, Wishart DS, Syed K, Landi A.. (2017) The compound (3-{5-[(2,5-dimethoxyphenyl)amino]-1,3,4-thiadiazolidin-2-yl}-5,8-methoxy-2H-chromen-2-one) inhibits the prion protein conversion from PrPC to PrPSc with lower IC50 in ScN2a cells., 25 (20):[PMID:28951092][10.1016/j.bmc.2017.09.024]
