| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4540904
Max Phase: Preclinical
Molecular Formula: C16H12ClN3O2
Molecular Weight: 313.74
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(/N=N/c2c(C(=O)O)[nH]c3ccc(Cl)cc23)cc1
Standard InChI: InChI=1S/C16H12ClN3O2/c1-9-2-5-11(6-3-9)19-20-14-12-8-10(17)4-7-13(12)18-15(14)16(21)22/h2-8,18H,1H3,(H,21,22)/b20-19+
Standard InChI Key: JTSVYROTPUPKBI-FMQUCBEESA-N
Associated Targets(non-human)
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3 29 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 313.74 | Molecular Weight (Monoisotopic): 313.0618 | AlogP: 5.24 | #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: 0.13 | CX LogP: 5.17 | CX LogD: 2.18 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.65 | Np Likeness Score: -0.93 |
References
| 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] |
Source
Source(1):