| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2349290
Max Phase: Preclinical
Molecular Formula: C29H21N7O2S2
Molecular Weight: 563.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(CSc2nc(SCc3ccc(-c4ccccc4-c4nnn[nH]4)cc3)c3ccccc3n2)cc1
Standard InChI: InChI=1S/C29H21N7O2S2/c37-36(38)22-15-11-20(12-16-22)18-40-29-30-26-8-4-3-7-25(26)28(31-29)39-17-19-9-13-21(14-10-19)23-5-1-2-6-24(23)27-32-34-35-33-27/h1-16H,17-18H2,(H,32,33,34,35)
Standard InChI Key: PBJQQKZQPFEFDQ-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: 563.67 | Molecular Weight (Monoisotopic): 563.1198 | AlogP: 6.97 | #Rotatable Bonds: 9 |
| Polar Surface Area: 123.38 | Molecular Species: ACID | HBA: 9 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.23 | CX Basic pKa: 1.89 | CX LogP: 8.06 | CX LogD: 6.46 |
| Aromatic Rings: 6 | Heavy Atoms: 40 | QED Weighted: 0.07 | Np Likeness Score: -1.52 |
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):