ID: ALA4161390
Chembl Id: CHEMBL4161390
PubChem CID: 145958436
Max Phase: Preclinical
Molecular Formula: C12H11ClN4O
Molecular Weight: 262.70
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(Cl)cc2c1NC(c1cn[nH]c1)NC2=O
Standard InChI: InChI=1S/C12H11ClN4O/c1-6-2-8(13)3-9-10(6)16-11(17-12(9)18)7-4-14-15-5-7/h2-5,11,16H,1H3,(H,14,15)(H,17,18)
Standard InChI Key: OIMSNLYNINEIMJ-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: 262.70 | Molecular Weight (Monoisotopic): 262.0621 | AlogP: 2.23 | #Rotatable Bonds: 1 |
| 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: 10.39 | CX Basic pKa: 2.27 | CX LogP: 2.47 | CX LogD: 2.47 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.74 | Np Likeness Score: -1.23 |
| 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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