| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3099718
Max Phase: Preclinical
Molecular Formula: C23H26N4O2
Molecular Weight: 390.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)OC(=O)N([C@H]2CC[C@H](c3cnc(N)c(C#N)c3)CC2)[C@H]1c1ccccc1
Standard InChI: InChI=1S/C23H26N4O2/c1-23(2)20(16-6-4-3-5-7-16)27(22(28)29-23)19-10-8-15(9-11-19)18-12-17(13-24)21(25)26-14-18/h3-7,12,14-15,19-20H,8-11H2,1-2H3,(H2,25,26)/t15-,19-,20-/m0/s1
Standard InChI Key: SOHHQHWGZGODEC-YSSFQJQWSA-N
Associated Targets(Human)
Tankyrase 1/2 384 Activities
Poly [ADP-ribose] polymerase 2 1185 Activities
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Poly [ADP-ribose] polymerase-1 6206 Activities
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Tankyrase-2 1531 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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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: 390.49 | Molecular Weight (Monoisotopic): 390.2056 | AlogP: 4.53 | #Rotatable Bonds: 3 |
| Polar Surface Area: 92.24 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.48 | CX LogP: 3.97 | CX LogD: 3.97 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.83 | Np Likeness Score: -0.16 |
References
| 1. Huang H, Guzman-Perez A, Acquaviva L, Berry V, Bregman H, Dovey J, Gunaydin H, Huang X, Huang L, Saffran D, Serafino R, Schneider S, Wilson C, DiMauro EF.. (2013) Structure-based design of 2-aminopyridine oxazolidinones as potent and selective tankyrase inhibitors., 4 (12): [PMID:24900633] [10.1021/ml4003315] |
| 2. (2016) Oxazolidinone compounds and derivatives thereof, |
Source
Source(2):