| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5274581
Max Phase: Preclinical
Molecular Formula: C24H18N4O3S
Molecular Weight: 442.50
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(Oc2ccc(NC(=O)CCSc3nc4ccccc4c(=O)[nH]3)cc2)cc1
Standard InChI: InChI=1S/C24H18N4O3S/c25-15-16-5-9-18(10-6-16)31-19-11-7-17(8-12-19)26-22(29)13-14-32-24-27-21-4-2-1-3-20(21)23(30)28-24/h1-12H,13-14H2,(H,26,29)(H,27,28,30)
Standard InChI Key: LOSJEJRUSBEYTM-UHFFFAOYSA-N
Associated Targets(Human)
Tankyrase-2 1531 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 442.50 | Molecular Weight (Monoisotopic): 442.1100 | AlogP: 4.71 | #Rotatable Bonds: 7 |
| Polar Surface Area: 107.87 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.09 | CX Basic pKa: 4.26 | CX LogP: 4.55 | CX LogD: 4.55 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.32 | Np Likeness Score: -1.80 |
References
| 1. Liu Z, Wang P, Wold EA, Song Q, Zhao C, Wang C, Zhou J.. (2021) Small-Molecule Inhibitors Targeting the Canonical WNT Signaling Pathway for the Treatment of Cancer., 64 (8.0): [PMID:33822624] [10.1021/acs.jmedchem.0c01799] |
Source
Source(1):