| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2349296
Max Phase: Preclinical
Molecular Formula: C23H18N6S
Molecular Weight: 410.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(SCc2ccc(-c3ccc(-c4nnn[nH]4)cc3)cc2)c2ccccc2n1
Standard InChI: InChI=1S/C23H18N6S/c1-15-24-21-5-3-2-4-20(21)23(25-15)30-14-16-6-8-17(9-7-16)18-10-12-19(13-11-18)22-26-28-29-27-22/h2-13H,14H2,1H3,(H,26,27,28,29)
Standard InChI Key: BNLBAVCJPYYNAV-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: 410.51 | Molecular Weight (Monoisotopic): 410.1314 | AlogP: 5.08 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.24 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.30 | CX Basic pKa: 3.14 | CX LogP: 5.64 | CX LogD: 4.31 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.32 | Np Likeness Score: -1.69 |
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):