| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5086139
Max Phase: Preclinical
Molecular Formula: C29H26FN7O2
Molecular Weight: 523.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4cccc5nc(C)cnc45)C3)n2-c2ccccc2F)nc1
Standard InChI: InChI=1S/C29H26FN7O2/c1-3-39-20-11-12-24(31-16-20)28-36-35-27(37(28)25-10-5-4-8-22(25)30)18-13-19(14-18)34-29(38)21-7-6-9-23-26(21)32-15-17(2)33-23/h4-12,15-16,18-19H,3,13-14H2,1-2H3,(H,34,38)/t18-,19-
Standard InChI Key: VFEHXRALKSTBML-WGSAOQKQSA-N
Associated Targets(Human)
Tankyrase-2 1531 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 523.57 | Molecular Weight (Monoisotopic): 523.2132 | AlogP: 4.79 | #Rotatable Bonds: 7 |
| Polar Surface Area: 107.71 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.23 | CX LogP: 3.29 | CX LogD: 3.29 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.33 | Np Likeness Score: -1.62 |
References
| 1. Leenders RGG, Brinch SA, Sowa ST, Amundsen-Isaksen E, Galera-Prat A, Murthy S, Aertssen S, Smits JN, Nieczypor P, Damen E, Wegert A, Nazaré M, Lehtiö L, Waaler J, Krauss S.. (2021) Development of a 1,2,4-Triazole-Based Lead Tankyrase Inhibitor: Part II., 64 (24.0): [PMID:34878777] [10.1021/acs.jmedchem.1c01264] |
Source
Source(1):