| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2349294
Max Phase: Preclinical
Molecular Formula: C22H16N6S
Molecular Weight: 396.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc2c(SCc3ccc(-c4ccc(-c5nnn[nH]5)cc4)cc3)ncnc2c1
Standard InChI: InChI=1S/C22H16N6S/c1-2-4-20-19(3-1)22(24-14-23-20)29-13-15-5-7-16(8-6-15)17-9-11-18(12-10-17)21-25-27-28-26-21/h1-12,14H,13H2,(H,25,26,27,28)
Standard InChI Key: FFVGBEHBEKCRNZ-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: 396.48 | Molecular Weight (Monoisotopic): 396.1157 | AlogP: 4.77 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.24 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.30 | CX Basic pKa: 2.12 | CX LogP: 5.20 | CX LogD: 3.60 |
| Aromatic Rings: 5 | Heavy Atoms: 29 | QED Weighted: 0.34 | Np Likeness Score: -1.66 |
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):