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ID: ALA290259
Max Phase: Preclinical
Molecular Formula: C22H16FN3O2
Molecular Weight: 373.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccccc1F)C1=C(O)CCn2c1nc1ccc3ccccc3c12
Standard InChI: InChI=1S/C22H16FN3O2/c23-15-7-3-4-8-16(15)25-22(28)19-18(27)11-12-26-20-14-6-2-1-5-13(14)9-10-17(20)24-21(19)26/h1-10,27H,11-12H2,(H,25,28)
Standard InChI Key: AGTDVRVTXKLPPH-UHFFFAOYSA-N
Associated Targets(non-human)
Gabrp GABA-A receptor; anion channel (5731 Activities)
Gabrg1 GABA receptor gamma-1 subunit (26 Activities)
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Mus musculus (284745 Activities)
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Rattus norvegicus (775804 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 373.39 | Molecular Weight (Monoisotopic): 373.1227 | AlogP: 4.64 | #Rotatable Bonds: 2 |
| Polar Surface Area: 67.15 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.54 | CX Basic pKa: 3.64 | CX LogP: 3.67 | CX LogD: 2.75 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.54 | Np Likeness Score: -0.82 |
References
| 1. Maryanoff BE, Nortey SO, McNally JJ, Sanfilippo PJ, McComsey DF, Dubinsky B, Shank RP, Reitz AB.. (1999) Potential anxiolytic agents. 3. Novel A-ring modified pyrido[1,2-a]benzimidazoles., 9 (11): [PMID:10386933] [10.1016/s0960-894x(99)00240-1] |
Source
Source(1):