ID: ALA2349298
Chembl Id: CHEMBL2349298
PubChem CID: 71584100
Max Phase: Preclinical
Molecular Formula: C25H22N6S
Molecular Weight: 438.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)c1nc(SCc2ccc(-c3cccc(-c4nnn[nH]4)c3)cc2)c2ccccc2n1
Standard InChI: InChI=1S/C25H22N6S/c1-16(2)23-26-22-9-4-3-8-21(22)25(27-23)32-15-17-10-12-18(13-11-17)19-6-5-7-20(14-19)24-28-30-31-29-24/h3-14,16H,15H2,1-2H3,(H,28,29,30,31)
Standard InChI Key: CHOLDTMKPVTJSZ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 438.56 | Molecular Weight (Monoisotopic): 438.1627 | AlogP: 5.89 | #Rotatable Bonds: 6 |
| 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: 4.29 | CX Basic pKa: 2.79 | CX LogP: 6.85 | CX LogD: 5.50 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.26 | Np Likeness Score: -1.66 |
| 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] |
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