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ID: ALA1783285
Max Phase: Preclinical
Molecular Formula: C18H17FN6O3
Molecular Weight: 384.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2c(F)ccc3c(N)c(C(=O)NC4CC4)nnc23)c(OC)nn1
Standard InChI: InChI=1S/C18H17FN6O3/c1-27-12-7-10(18(28-2)25-22-12)13-11(19)6-5-9-14(20)16(24-23-15(9)13)17(26)21-8-3-4-8/h5-8H,3-4H2,1-2H3,(H2,20,23)(H,21,26)
Standard InChI Key: KJDDJAPSHCVDDC-UHFFFAOYSA-N
Associated Targets(Human)
GABA-A receptor; alpha-2/beta-3/gamma-2 949 Activities
Liver microsomes 16955 Activities
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GABA-A receptor; alpha-1/beta-2/gamma-2 1171 Activities
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GABA-A receptor; alpha-3/beta-3/gamma-2 1250 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: 384.37 | Molecular Weight (Monoisotopic): 384.1346 | AlogP: 1.72 | #Rotatable Bonds: 5 |
| Polar Surface Area: 125.14 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.29 | CX LogP: 1.36 | CX LogD: 1.36 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.68 | Np Likeness Score: -1.24 |
References
| 1. Alhambra C, Becker C, Blake T, Chang AH, Damewood JR, Daniels T, Dembofsky BT, Gurley DA, Hall JE, Herzog KJ, Horchler CL, Ohnmacht CJ, Schmiesing RJ, Dudley A, Ribadeneira MD, Knappenberger KS, Maciag C, Stein MM, Chopra M, Liu XF, Christian EP, Arriza JL, Chapdelaine MJ.. (2011) Development and SAR of functionally selective allosteric modulators of GABAA receptors., 19 (9): [PMID:21498079] [10.1016/j.bmc.2011.03.035] |
| 2. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361] |
Source
Source(2):