| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5094543
Max Phase: Preclinical
Molecular Formula: C28H24N8O2
Molecular Weight: 504.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(-c2nnc(C34CC(NC(=O)c5ccnc6cccnc56)(C3)C4)n2-c2cccnc2)nc1
Standard InChI: InChI=1S/C28H24N8O2/c1-2-38-19-7-8-22(32-14-19)24-34-35-26(36(24)18-5-3-10-29-13-18)27-15-28(16-27,17-27)33-25(37)20-9-12-30-21-6-4-11-31-23(20)21/h3-14H,2,15-17H2,1H3,(H,33,37)
Standard InChI Key: HHZKVDNESTXVCH-UHFFFAOYSA-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: 504.55 | Molecular Weight (Monoisotopic): 504.2022 | AlogP: 3.67 | #Rotatable Bonds: 7 |
| Polar Surface Area: 120.60 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.02 | CX LogP: 1.81 | CX LogD: 1.81 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.36 | Np Likeness Score: -1.26 |
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):