| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5094240
Max Phase: Preclinical
Molecular Formula: C26H23FN6O2
Molecular Weight: 470.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(N[C@H]1C[C@H](c2nnc(-c3ccc(OC4CC4)cn3)n2-c2ccccc2F)C1)c1ccccn1
Standard InChI: InChI=1S/C26H23FN6O2/c27-20-5-1-2-7-23(20)33-24(16-13-17(14-16)30-26(34)22-6-3-4-12-28-22)31-32-25(33)21-11-10-19(15-29-21)35-18-8-9-18/h1-7,10-12,15-18H,8-9,13-14H2,(H,30,34)/t16-,17-
Standard InChI Key: SCXCVEFJMAVZQZ-QAQDUYKDSA-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: 470.51 | Molecular Weight (Monoisotopic): 470.1867 | AlogP: 4.08 | #Rotatable Bonds: 7 |
| Polar Surface Area: 94.82 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.14 | CX LogP: 3.11 | CX LogD: 3.11 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.44 | Np Likeness Score: -1.53 |
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):