| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5087403
Max Phase: Preclinical
Molecular Formula: C26H19F2N7O
Molecular Weight: 483.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(N[C@H]1C[C@H](c2nnc(-c3ccccn3)n2-c2ccccc2F)C1)c1cc(F)cc2nccnc12
Standard InChI: InChI=1S/C26H19F2N7O/c27-16-13-18(23-21(14-16)30-9-10-31-23)26(36)32-17-11-15(12-17)24-33-34-25(20-6-3-4-8-29-20)35(24)22-7-2-1-5-19(22)28/h1-10,13-15,17H,11-12H2,(H,32,36)/t15-,17-
Standard InChI Key: XCFDJHIWAMYVGE-JCNLHEQBSA-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: 483.48 | Molecular Weight (Monoisotopic): 483.1619 | AlogP: 4.23 | #Rotatable Bonds: 5 |
| Polar Surface Area: 98.48 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.96 | CX Basic pKa: 0.98 | CX LogP: 3.11 | CX LogD: 3.11 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.40 | Np Likeness Score: -1.64 |
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):