| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5082704
Max Phase: Preclinical
Molecular Formula: C28H26N6O2S
Molecular Weight: 510.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4cccc5cccnc45)C3)n2-c2ccc(C)s2)nc1
Standard InChI: InChI=1S/C28H26N6O2S/c1-3-36-21-10-11-23(30-16-21)27-33-32-26(34(27)24-12-9-17(2)37-24)19-14-20(15-19)31-28(35)22-8-4-6-18-7-5-13-29-25(18)22/h4-13,16,19-20H,3,14-15H2,1-2H3,(H,31,35)/t19-,20-
Standard InChI Key: GKBCDIBXHZMZGY-MXVIHJGJSA-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: 510.62 | Molecular Weight (Monoisotopic): 510.1838 | AlogP: 5.32 | #Rotatable Bonds: 7 |
| Polar Surface Area: 94.82 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 2.99 | CX LogP: 4.44 | CX LogD: 4.44 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.32 | Np Likeness Score: -1.63 |
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):