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ID: ALA396305
Max Phase: Preclinical
Molecular Formula: C13H12Br2F3N3
Molecular Weight: 427.06
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1nnn(-c2c(Br)cc(C(F)(F)F)cc2Br)c1C
Standard InChI: InChI=1S/C13H12Br2F3N3/c1-3-4-11-7(2)21(20-19-11)12-9(14)5-8(6-10(12)15)13(16,17)18/h5-6H,3-4H2,1-2H3
Standard InChI Key: QJMNBCZNCXOESN-UHFFFAOYSA-N
Associated Targets(Human)
GABA receptor beta-3 subunit 28 Activities
GABA A receptor alpha-2/beta-2/gamma-2 194 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: 427.06 | Molecular Weight (Monoisotopic): 424.9350 | AlogP: 5.07 | #Rotatable Bonds: 3 |
| Polar Surface Area: 30.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.60 | CX LogP: 5.57 | CX LogD: 5.57 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.69 | Np Likeness Score: -1.36 |
References
| 1. Alam MS, Huang J, Ozoe F, Matsumura F, Ozoe Y.. (2007) Synthesis, 3D-QSAR, and docking studies of 1-phenyl-1H-1,2,3-triazoles as selective antagonists for beta3 over alpha1beta2gamma2 GABA receptors., 15 (15): [PMID:17544280] [10.1016/j.bmc.2007.05.039] |
Source
Source(1):