| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2381953
Max Phase: Preclinical
Molecular Formula: C21H19N3O2
Molecular Weight: 345.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CCC(=O)N1c1ccc(C(=O)Nc2cccc3cccnc23)cc1
Standard InChI: InChI=1S/C21H19N3O2/c1-14-7-12-19(25)24(14)17-10-8-16(9-11-17)21(26)23-18-6-2-4-15-5-3-13-22-20(15)18/h2-6,8-11,13-14H,7,12H2,1H3,(H,23,26)
Standard InChI Key: XVMSHPLDAJVXDO-UHFFFAOYSA-N
Associated Targets(Human)
Liver microsomes 16955 Activities
Tankyrase 1/2 384 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Tankyrase-1 1241 Activities
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Associated Targets(non-human)
Liver microsomes 8692 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 345.40 | Molecular Weight (Monoisotopic): 345.1477 | AlogP: 4.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 62.30 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.41 | CX LogP: 2.97 | CX LogD: 2.97 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.78 | Np Likeness Score: -1.32 |
References
| 1. Bregman H, Chakka N, Guzman-Perez A, Gunaydin H, Gu Y, Huang X, Berry V, Liu J, Teffera Y, Huang L, Egge B, Mullady EL, Schneider S, Andrews PS, Mishra A, Newcomb J, Serafino R, Strathdee CA, Turci SM, Wilson C, DiMauro EF.. (2013) Discovery of novel, induced-pocket binding oxazolidinones as potent, selective, and orally bioavailable tankyrase inhibitors., 56 (11): [PMID:23701517] [10.1021/jm4000038] |
Source
Source(1):