| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2349292
Max Phase: Preclinical
Molecular Formula: C36H26N10S2
Molecular Weight: 662.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(-c2nnn[nH]2)c(-c2ccc(CSc3nc(SCc4ccc(-c5ccccc5-c5nnn[nH]5)cc4)c4ccccc4n3)cc2)c1
Standard InChI: InChI=1S/C36H26N10S2/c1-3-9-29(33-39-43-44-40-33)27(7-1)25-17-13-23(14-18-25)21-47-35-31-11-5-6-12-32(31)37-36(38-35)48-22-24-15-19-26(20-16-24)28-8-2-4-10-30(28)34-41-45-46-42-34/h1-20H,21-22H2,(H,39,40,43,44)(H,41,42,45,46)
Standard InChI Key: BCASTYCFVXAGKQ-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 7 77 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: 662.81 | Molecular Weight (Monoisotopic): 662.1783 | AlogP: 7.91 | #Rotatable Bonds: 10 |
| Polar Surface Area: 134.70 | Molecular Species: ACID | HBA: 10 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.93 | CX Basic pKa: 1.89 | CX LogP: 9.05 | CX LogD: 5.85 |
| Aromatic Rings: 8 | Heavy Atoms: 48 | QED Weighted: 0.08 | Np Likeness Score: -1.03 |
References
| 1. Sánchez AI, Martínez-Barrasa V, Burgos C, Vaquero JJ, Alvarez-Builla J, Terricabras E, Segarra V.. (2013) Synthesis and evaluation of quinazoline derivatives as phosphodiesterase 7 inhibitors., 21 (8): [PMID:23454131] [10.1016/j.bmc.2013.01.067] |
Source
Source(1):