| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1649741
Max Phase: Preclinical
Molecular Formula: C34H24N2O2
Molecular Weight: 492.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)c(-c3ccc(-c4ccccc4)cc3)[nH]2)cc1
Standard InChI: InChI=1S/C34H24N2O2/c37-34(38)30-21-19-29(20-22-30)33-35-31(27-15-11-25(12-16-27)23-7-3-1-4-8-23)32(36-33)28-17-13-26(14-18-28)24-9-5-2-6-10-24/h1-22H,(H,35,36)(H,37,38)
Standard InChI Key: NAQOLNGSQBINHO-UHFFFAOYSA-N
Associated Targets(non-human)
resT Telomere resolvase resT (23 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 492.58 | Molecular Weight (Monoisotopic): 492.1838 | AlogP: 8.44 | #Rotatable Bonds: 6 |
| Polar Surface Area: 65.98 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.75 | CX Basic pKa: 4.99 | CX LogP: 7.26 | CX LogD: 5.26 |
| Aromatic Rings: 6 | Heavy Atoms: 38 | QED Weighted: 0.25 | Np Likeness Score: -0.43 |
References
| 1. Lefas G, Chaconas G.. (2009) High-throughput screening identifies three inhibitor classes of the telomere resolvase from the lyme disease spirochete., 53 (10): [PMID:19596868] [10.1128/aac.00529-09] |
| 2. Hu X, Vujanac M, Southall N, Stebbins CE.. (2013) Inhibitors of the Yersinia protein tyrosine phosphatase through high throughput and virtual screening approaches., 23 (4): [PMID:23294700] [10.1016/j.bmcl.2012.12.018] |
Source
Source(1):