| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2349284
Max Phase: Preclinical
Molecular Formula: C29H20N4O2S2
Molecular Weight: 520.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccccc1-c1ccc(CSc2nc(SCc3ccc([N+](=O)[O-])cc3)nc3ccccc23)cc1
Standard InChI: InChI=1S/C29H20N4O2S2/c30-17-23-5-1-2-6-25(23)22-13-9-20(10-14-22)18-36-28-26-7-3-4-8-27(26)31-29(32-28)37-19-21-11-15-24(16-12-21)33(34)35/h1-16H,18-19H2
Standard InChI Key: XQMNRMVZWWWVPD-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: 520.64 | Molecular Weight (Monoisotopic): 520.1028 | AlogP: 7.66 | #Rotatable Bonds: 8 |
| Polar Surface Area: 92.71 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 1.89 | CX LogP: 8.64 | CX LogD: 8.64 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.07 | Np Likeness Score: -1.49 |
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):