ID: ALA4117746
Chembl Id: CHEMBL4117746
PubChem CID: 13093673
Max Phase: Preclinical
Molecular Formula: C18H15N3O3
Molecular Weight: 321.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-n2nc3c4cc(OC)ccc4[nH]cc-3c2=O)cc1
Standard InChI: InChI=1S/C18H15N3O3/c1-23-12-5-3-11(4-6-12)21-18(22)15-10-19-16-8-7-13(24-2)9-14(16)17(15)20-21/h3-10,19H,1-2H3
Standard InChI Key: LGCSXHVFYCYNPZ-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: 321.34 | Molecular Weight (Monoisotopic): 321.1113 | AlogP: 2.84 | #Rotatable Bonds: 3 |
| Polar Surface Area: 69.14 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.48 | CX Basic pKa: 3.60 | CX LogP: 2.10 | CX LogD: 2.10 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.63 | Np Likeness Score: -0.89 |
| 1. Iorio MT, Rehman S, Bampali K, Stoeger B, Schnürch M, Ernst M, Mihovilovic MD.. (2019) Variations on a scaffold - Novel GABAA receptor modulators., 180 [PMID:31325782] [10.1016/j.ejmech.2019.07.008] |
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