ID: ALA4175597
Chembl Id: CHEMBL4175597
PubChem CID: 145973346
Max Phase: Preclinical
Molecular Formula: C17H13FN4O
Molecular Weight: 308.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1NC(c2c[nH]nc2-c2ccccc2)Nc2ccc(F)cc21
Standard InChI: InChI=1S/C17H13FN4O/c18-11-6-7-14-12(8-11)17(23)21-16(20-14)13-9-19-22-15(13)10-4-2-1-3-5-10/h1-9,16,20H,(H,19,22)(H,21,23)
Standard InChI Key: BTTAKSIAMLOZJR-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: 308.32 | Molecular Weight (Monoisotopic): 308.1073 | AlogP: 3.07 | #Rotatable Bonds: 2 |
| Polar Surface Area: 69.81 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.74 | CX Basic pKa: 2.31 | CX LogP: 3.53 | CX LogD: 3.53 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.68 | Np Likeness Score: -1.36 |
| 1. Zhang H, Liu H, Luo X, Wang Y, Liu Y, Jin H, Liu Z, Yang W, Yu P, Zhang L, Zhang L.. (2018) Design, synthesis and biological activities of 2,3-dihydroquinazolin-4(1H)-one derivatives as TRPM2 inhibitors., 152 [PMID:29723786] [10.1016/j.ejmech.2018.04.045] |
Source(1):
