ID: ALA4555196
Chembl Id: CHEMBL4555196
PubChem CID: 134508184
Max Phase: Preclinical
Molecular Formula: C17H12ClN3O
Molecular Weight: 309.76
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1ccc(-n2nc3c4cc(Cl)ccc4[nH]cc-3c2=O)cc1
Standard InChI: InChI=1S/C17H12ClN3O/c1-10-2-5-12(6-3-10)21-17(22)14-9-19-15-7-4-11(18)8-13(15)16(14)20-21/h2-9,19H,1H3
Standard InChI Key: FYAXEBVNHDRPQJ-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: Unknown | 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: 309.76 | Molecular Weight (Monoisotopic): 309.0669 | AlogP: 3.78 | #Rotatable Bonds: 1 |
| Polar Surface Area: 50.68 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.49 | CX Basic pKa: 2.32 | CX LogP: 3.53 | CX LogD: 3.53 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.58 | Np Likeness Score: -1.40 |
| 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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