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ID: ALA123798
Max Phase: Preclinical
Molecular Formula: C16H11F3N2O2
Molecular Weight: 320.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc2c(O)nc(-c3ccc(C(F)(F)F)cc3)nc12
Standard InChI: InChI=1S/C16H11F3N2O2/c1-23-12-4-2-3-11-13(12)20-14(21-15(11)22)9-5-7-10(8-6-9)16(17,18)19/h2-8H,1H3,(H,20,21,22)
Standard InChI Key: PFWLEODBNCMHGH-UHFFFAOYSA-N
Associated Targets(Human)
HT-29 (80576 Activities)
TNKS Tchem Tankyrase-1 (1241 Activities)
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TNKS2 Tchem Tankyrase-2 (1531 Activities)
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PARP1 Tclin Poly [ADP-ribose] polymerase-1 (6206 Activities)
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PARP2 Tclin Poly [ADP-ribose] polymerase 2 (1185 Activities)
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Associated Targets(non-human)
Parp1 Poly [ADP-ribose] polymerase-1 (176 Activities)
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Tnks Tankyrase (8 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 320.27 | Molecular Weight (Monoisotopic): 320.0773 | AlogP: 4.03 | #Rotatable Bonds: 2 |
| Polar Surface Area: 55.24 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.98 | CX Basic pKa: 0.15 | CX LogP: 4.82 | CX LogD: 4.82 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.77 | Np Likeness Score: -1.21 |
References
| 1. Costantino G, Macchiarulo A, Camaioni E, Pellicciari R.. (2001) Modeling of poly(ADP-ribose)polymerase (PARP) inhibitors. Docking of ligands and quantitative structure-activity relationship analysis., 44 (23): [PMID:11689065] [10.1021/jm010116l] |
| 2. Griffin RJ, Srinivasan S, Bowman K, Calvert AH, Curtin NJ, Newell DR, Pemberton LC, Golding BT.. (1998) Resistance-modifying agents. 5. Synthesis and biological properties of quinazolinone inhibitors of the DNA repair enzyme poly(ADP-ribose) polymerase (PARP)., 41 (26): [PMID:9857092] [10.1021/jm980273t] |
| 3. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361] |
| 4. Nathubhai A, Haikarainen T, Hayward PC, Muñoz-Descalzo S, Thompson AS, Lloyd MD, Lehtiö L, Threadgill MD.. (2016) Structure-activity relationships of 2-arylquinazolin-4-ones as highly selective and potent inhibitors of the tankyrases., 118 [PMID:27163581] [10.1016/j.ejmech.2016.04.041] |
Source
Source(2):