| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4553352
Max Phase: Preclinical
Molecular Formula: C24H19FN4O
Molecular Weight: 398.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@H](C)c1c(C(=O)NC3CC3)ncn1-2
Standard InChI: InChI=1S/C24H19FN4O/c1-3-15-8-11-20-18(12-15)21(17-6-4-5-7-19(17)25)27-14(2)23-22(26-13-29(20)23)24(30)28-16-9-10-16/h1,4-8,11-14,16H,9-10H2,2H3,(H,28,30)/t14-/m1/s1
Standard InChI Key: YLZWVRAOJGXWTI-CQSZACIVSA-N
Associated Targets(Human)
GABA receptor alpha-1 subunit 399 Activities
GABA receptor alpha-2 subunit 271 Activities
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GABA receptor alpha-3 subunit 187 Activities
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GABA receptor alpha-5 subunit 699 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 398.44 | Molecular Weight (Monoisotopic): 398.1543 | AlogP: 3.80 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.28 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.75 | CX LogP: 3.74 | CX LogD: 3.74 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.68 | Np Likeness Score: -1.12 |
References
| 1. Maramai S, Benchekroun M, Ward SE, Atack JR.. (2020) Subtype Selective γ-Aminobutyric Acid Type A Receptor (GABAAR) Modulators Acting at the Benzodiazepine Binding Site: An Update., 63 (7): [PMID:31738537] [10.1021/acs.jmedchem.9b01312] |
Source
Source(1):