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ID: ALA338896
Max Phase: Preclinical
Molecular Formula: C23H24FN5O
Molecular Weight: 405.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CN(C(=O)N2Cc3c(-c4ccc(F)cc4)ncn3-c3ccccc32)CC(C)N1
Standard InChI: InChI=1S/C23H24FN5O/c1-15-11-27(12-16(2)26-15)23(30)28-13-21-22(17-7-9-18(24)10-8-17)25-14-29(21)20-6-4-3-5-19(20)28/h3-10,14-16,26H,11-13H2,1-2H3
Standard InChI Key: GEPZFLWXFQXQJE-UHFFFAOYSA-N
Associated Targets(non-human)
GABA-A receptor; anion channel 5731 Activities
GABA-A receptor; alpha-1/beta-2/gamma-2 554 Activities
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GABA A receptor alpha-3/beta-2/gamma-2 43 Activities
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Mus musculus 284745 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: 405.48 | Molecular Weight (Monoisotopic): 405.1965 | AlogP: 3.80 | #Rotatable Bonds: 1 |
| Polar Surface Area: 53.40 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.99 | CX LogP: 3.10 | CX LogD: 2.41 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.67 | Np Likeness Score: -0.75 |
References
| 1. Jacobsen EJ, Stelzer LS, Belonga KL, Carter DB, Im WB, Sethy VH, Tang AH, VonVoigtlander PF, Petke JD.. (1996) 3-Phenyl-substituted imidazo[1,5-alpha]quinoxalin-4-ones and imidazo[1,5-alpha]quinoxaline ureas that have high affinity at the GABAA/benzodiazepine receptor complex., 39 (19): [PMID:8809170] [10.1021/jm960070+] |
Source
Source(1):