| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4634574
Max Phase: Preclinical
Molecular Formula: C24H17ClN8O
Molecular Weight: 468.91
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc2c(c1)[nH]c(=O)n2[C@H]1C[C@H](c2nnc(-c3ncccn3)n2-c2ccccc2Cl)C1
Standard InChI: InChI=1S/C24H17ClN8O/c25-17-4-1-2-5-19(17)33-22(30-31-23(33)21-27-8-3-9-28-21)15-11-16(12-15)32-20-7-6-14(13-26)10-18(20)29-24(32)34/h1-10,15-16H,11-12H2,(H,29,34)/t15-,16-
Standard InChI Key: QNPJJFUGIXURAN-WKILWMFISA-N
Associated Targets(Human)
Tankyrase 1/2 384 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: 468.91 | Molecular Weight (Monoisotopic): 468.1214 | AlogP: 4.01 | #Rotatable Bonds: 4 |
| Polar Surface Area: 118.07 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.73 | CX Basic pKa: 0.33 | CX LogP: 3.92 | CX LogD: 3.92 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.43 | Np Likeness Score: -1.58 |
References
| 1. Waaler J, Leenders RGG, Sowa ST, Alam Brinch S, Lycke M, Nieczypor P, Aertssen S, Murthy S, Galera-Prat A, Damen E, Wegert A, Nazaré M, Lehtiö L, Krauss S.. (2020) Preclinical Lead Optimization of a 1,2,4-Triazole Based Tankyrase Inhibitor., 63 (13): [PMID:32511917] [10.1021/acs.jmedchem.0c00208] |
Source
Source(1):