ID: ALA4474686
Chembl Id: CHEMBL4474686
PubChem CID: 155537277
Max Phase: Preclinical
Molecular Formula: C15H9BrClN3O2
Molecular Weight: 378.61
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(O)c1[nH]c2ccc(Cl)cc2c1/N=N/c1ccc(Br)cc1
Standard InChI: InChI=1S/C15H9BrClN3O2/c16-8-1-4-10(5-2-8)19-20-13-11-7-9(17)3-6-12(11)18-14(13)15(21)22/h1-7,18H,(H,21,22)/b20-19+
Standard InChI Key: IESRHWBUABWDSA-FMQUCBEESA-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: 378.61 | Molecular Weight (Monoisotopic): 376.9567 | AlogP: 5.70 | #Rotatable Bonds: 3 |
| Polar Surface Area: 77.81 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.25 | CX Basic pKa: ┄ | CX LogP: 5.43 | CX LogD: 2.43 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.57 | Np Likeness Score: -0.93 |
| 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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