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ID: ALA3098937
Max Phase: Preclinical
Molecular Formula: C15H11BrN2O
Molecular Weight: 315.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc2c(=O)[nH]c(-c3ccc(Br)cc3)nc12
Standard InChI: InChI=1S/C15H11BrN2O/c1-9-3-2-4-12-13(9)17-14(18-15(12)19)10-5-7-11(16)8-6-10/h2-8H,1H3,(H,17,18,19)
Standard InChI Key: RVVUDOUAVPTCLH-UHFFFAOYSA-N
Associated Targets(Human)
IMPDH2 Tclin Inosine-5'-monophosphate dehydrogenase 2 (1326 Activities)
PARP1 Tclin Poly [ADP-ribose] polymerase-1 (6206 Activities)
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TNKS2 Tchem Tankyrase-2 (1531 Activities)
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TNKS Tchem Tankyrase-1 (1241 Activities)
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HT-29 (80576 Activities)
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PARP2 Tclin Poly [ADP-ribose] polymerase 2 (1185 Activities)
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Associated Targets(non-human)
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: 315.17 | Molecular Weight (Monoisotopic): 314.0055 | AlogP: 3.66 | #Rotatable Bonds: 1 |
| Polar Surface Area: 45.75 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.12 | CX Basic pKa: 4.74 | CX LogP: 3.91 | CX LogD: 3.85 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.74 | Np Likeness Score: -1.09 |
References
| 1. Nathubhai A, Wood PJ, Lloyd MD, Thompson AS, Threadgill MD.. (2013) Design and Discovery of 2-Arylquinazolin-4-ones as Potent and Selective Inhibitors of Tankyrases., 4 (12): [PMID:24900625] [10.1021/ml400260b] |
| 2. 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] |
| 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] |
Source
Source(1):