| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2349288
Max Phase: Preclinical
Molecular Formula: C29H22N6S2
Molecular Weight: 518.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(CSc2nc(SCc3ccc(-c4ccccc4-c4nnn[nH]4)cc3)c3ccccc3n2)cc1
Standard InChI: InChI=1S/C29H22N6S2/c1-2-8-20(9-3-1)19-37-29-30-26-13-7-6-12-25(26)28(31-29)36-18-21-14-16-22(17-15-21)23-10-4-5-11-24(23)27-32-34-35-33-27/h1-17H,18-19H2,(H,32,33,34,35)
Standard InChI Key: NJEXEHGXLOXYBZ-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 |
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Properties
| Molecular Weight: 518.67 | Molecular Weight (Monoisotopic): 518.1347 | AlogP: 7.06 | #Rotatable Bonds: 8 |
| Polar Surface Area: 80.24 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.23 | CX Basic pKa: 1.89 | CX LogP: 8.12 | CX LogD: 6.52 |
| Aromatic Rings: 6 | Heavy Atoms: 37 | QED Weighted: 0.13 | Np Likeness Score: -1.35 |
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):