Standard InChI: InChI=1S/C25H22N4O4/c1-33-21-9-5-4-8-20(21)28-24(31)16-10-12-17(13-11-16)26-23(30)15-14-22-27-19-7-3-2-6-18(19)25(32)29-22/h2-13H,14-15H2,1H3,(H,26,30)(H,28,31)(H,27,29,32)
Standard InChI Key: WWKKOAKRYQQEBT-UHFFFAOYSA-N
Associated Targets(Human)
Tankyrase 1/2 384 Activities
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Poly [ADP-ribose] polymerase 2 1185 Activities
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Tankyrase-2 1531 Activities
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Tankyrase-1 1241 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
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Plasma 6361 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: 442.48
Molecular Weight (Monoisotopic): 442.1641
AlogP: 3.76
#Rotatable Bonds: 7
Polar Surface Area: 113.18
Molecular Species: NEUTRAL
HBA: 5
HBD: 3
#RO5 Violations: 0
HBA (Lipinski): 8
HBD (Lipinski): 3
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.91
CX Basic pKa: 5.40
CX LogP: 2.97
CX LogD: 2.98
Aromatic Rings: 4
Heavy Atoms: 33
QED Weighted: 0.40
Np Likeness Score: -1.55
References
1.Bregman H, Gunaydin H, Gu Y, Schneider S, Wilson C, DiMauro EF, Huang X.. (2013) Discovery of a class of novel tankyrase inhibitors that bind to both the nicotinamide pocket and the induced pocket., 56 (3):[PMID:23316926][10.1021/jm301607v]
2.Hua Z, Bregman H, Buchanan JL, Chakka N, Guzman-Perez A, Gunaydin H, Huang X, Gu Y, Berry V, Liu J, Teffera Y, Huang L, Egge B, Emkey R, Mullady EL, Schneider S, Andrews PS, Acquaviva L, Dovey J, Mishra A, Newcomb J, Saffran D, Serafino R, Strathdee CA, Turci SM, Stanton M, Wilson C, Dimauro EF.. (2013) Development of novel dual binders as potent, selective, and orally bioavailable tankyrase inhibitors., 56 (24):[PMID:24294969][10.1021/jm401317z]
3.Liu Z, Wang P, Wold EA, Song Q, Zhao C, Wang C, Zhou J.. (2021) Small-Molecule Inhibitors Targeting the Canonical WNT Signaling Pathway for the Treatment of Cancer., 64 (8.0):[PMID:33822624][10.1021/acs.jmedchem.0c01799]
