ID: ALA4167493
Chembl Id: CHEMBL4167493
PubChem CID: 145953395
Max Phase: Preclinical
Molecular Formula: C17H12N4O
Molecular Weight: 288.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1[nH]c(-c2c[nH]nc2-c2ccccc2)nc2ccccc12
Standard InChI: InChI=1S/C17H12N4O/c22-17-12-8-4-5-9-14(12)19-16(20-17)13-10-18-21-15(13)11-6-2-1-3-7-11/h1-10H,(H,18,21)(H,19,20,22)
Standard InChI Key: YRFPLYLNLDKWNS-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: 288.31 | Molecular Weight (Monoisotopic): 288.1011 | AlogP: 2.98 | #Rotatable Bonds: 2 |
| Polar Surface Area: 74.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.83 | CX Basic pKa: 3.54 | CX LogP: 2.96 | CX LogD: 2.85 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.60 | Np Likeness Score: -1.14 |
| 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] |
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