| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5085591
Max Phase: Preclinical
Molecular Formula: C28H23F2N7O2
Molecular Weight: 527.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4cc(F)cc5nccnc45)C3)n2-c2ccccc2F)nc1
Standard InChI: InChI=1S/C28H23F2N7O2/c1-2-39-19-7-8-22(33-15-19)27-36-35-26(37(27)24-6-4-3-5-21(24)30)16-11-18(12-16)34-28(38)20-13-17(29)14-23-25(20)32-10-9-31-23/h3-10,13-16,18H,2,11-12H2,1H3,(H,34,38)/t16-,18-
Standard InChI Key: NBZQUAWRAWCPMS-SAABIXHNSA-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: 527.54 | Molecular Weight (Monoisotopic): 527.1881 | AlogP: 4.63 | #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: 13.96 | CX Basic pKa: 0.92 | CX LogP: 3.31 | CX LogD: 3.31 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.33 | Np Likeness Score: -1.67 |
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):