| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3099719
Max Phase: Preclinical
Molecular Formula: C26H22FN5O2
Molecular Weight: 455.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CC(=O)Nc2cc(NC(=O)c3cc(-c4ccc5nc(N)ncc5c4)ccc3F)ccc21
Standard InChI: InChI=1S/C26H22FN5O2/c1-26(2)12-23(33)31-22-11-17(5-6-19(22)26)30-24(34)18-10-15(3-7-20(18)27)14-4-8-21-16(9-14)13-29-25(28)32-21/h3-11,13H,12H2,1-2H3,(H,30,34)(H,31,33)(H2,28,29,32)
Standard InChI Key: CPSBEKUNRLHZKJ-UHFFFAOYSA-N
Associated Targets(Human)
Tankyrase 1/2 384 Activities
Tankyrase-1 1241 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 455.49 | Molecular Weight (Monoisotopic): 455.1758 | AlogP: 4.89 | #Rotatable Bonds: 3 |
| Polar Surface Area: 110.00 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.47 | CX Basic pKa: 4.04 | CX LogP: 4.29 | CX LogD: 4.29 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.41 | Np Likeness Score: -0.85 |
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] |
Source
Source(1):