| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5198193
Max Phase: Preclinical
Molecular Formula: C17H12Cl2N4
Molecular Weight: 343.22
Associated Items:
Representations
Canonical SMILES: Cc1cc(Cl)cc2c1-n1cnnc1CN=C2c1ccccc1Cl
Standard InChI: InChI=1S/C17H12Cl2N4/c1-10-6-11(18)7-13-16(12-4-2-3-5-14(12)19)20-8-15-22-21-9-23(15)17(10)13/h2-7,9H,8H2,1H3
Standard InChI Key: VURNCQWQZXQNMG-UHFFFAOYSA-N
Associated Targets(non-human)
GABA-A receptor; anion channel 5731 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 343.22 | Molecular Weight (Monoisotopic): 342.0439 | AlogP: 4.23 | #Rotatable Bonds: 1 |
| Polar Surface Area: 43.07 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.26 | CX LogP: 4.02 | CX LogD: 4.02 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.66 | Np Likeness Score: -1.20 |
References
| 1. Tanaka R, Makino K, Tabata H, Oshitari T, Natsugari H, Takahashi H.. (2022) Axial chirality and affinity at the GABAA receptor of triazolobenzodiazepines., 64 [PMID:35472555] [10.1016/j.bmc.2022.116758] |
Source
Source(1):