ID: ALA2349297
Chembl Id: CHEMBL2349297
PubChem CID: 71584099
Max Phase: Preclinical
Molecular Formula: C23H15Cl3N6S
Molecular Weight: 513.84
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: ClC(Cl)(Cl)c1nc(SCc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c2ccccc2n1
Standard InChI: InChI=1S/C23H15Cl3N6S/c24-23(25,26)22-27-19-8-4-3-7-18(19)21(28-22)33-13-14-9-11-15(12-10-14)16-5-1-2-6-17(16)20-29-31-32-30-20/h1-12H,13H2,(H,29,30,31,32)
Standard InChI Key: GVNHUCZFMUVWNR-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: 513.84 | Molecular Weight (Monoisotopic): 512.0144 | AlogP: 6.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.24 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.23 | CX Basic pKa: 0.97 | CX LogP: 7.56 | CX LogD: 6.02 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.16 | Np Likeness Score: -1.39 |
| 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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