| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2349287
Max Phase: Preclinical
Molecular Formula: C26H24N2O2S
Molecular Weight: 428.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(-c2ccc(CSc3nc(C(C)C)nc4ccccc34)cc2)cc1
Standard InChI: InChI=1S/C26H24N2O2S/c1-17(2)24-27-23-7-5-4-6-22(23)25(28-24)31-16-18-8-10-19(11-9-18)20-12-14-21(15-13-20)26(29)30-3/h4-15,17H,16H2,1-3H3
Standard InChI Key: YZFOAESJNOCSMN-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: 428.56 | Molecular Weight (Monoisotopic): 428.1558 | AlogP: 6.50 | #Rotatable Bonds: 6 |
| Polar Surface Area: 52.08 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.80 | CX LogP: 7.74 | CX LogD: 7.74 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.20 | Np Likeness Score: -1.09 |
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):