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ID: ALA3647559
Max Phase: Preclinical
Molecular Formula: C21H19FN4O2S
Molecular Weight: 410.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1cnc2c(-c3ccc(F)c(-c4ccc(S(=O)(=O)CC)cc4)c3)cnnc21
Standard InChI: InChI=1S/C21H19FN4O2S/c1-3-26-13-23-20-18(12-24-25-21(20)26)15-7-10-19(22)17(11-15)14-5-8-16(9-6-14)29(27,28)4-2/h5-13H,3-4H2,1-2H3
Standard InChI Key: BJONIROKQJSCLF-UHFFFAOYSA-N
Associated Targets(Human)
GABA receptor alpha-2 subunit 271 Activities
GABA-A receptor; alpha-1/beta-3/gamma-2 1565 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: 410.47 | Molecular Weight (Monoisotopic): 410.1213 | AlogP: 4.11 | #Rotatable Bonds: 5 |
| Polar Surface Area: 77.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.54 | CX LogP: 2.80 | CX LogD: 2.80 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: -1.58 |
References
| 1. (2015) Chemical compounds, |
| 2. Owen RM, Blakemore D, Cao L, Flanagan N, Fish R, Gibson KR, Gurrell R, Huh CW, Kammonen J, Mortimer-Cassen E, Nickolls SA, Omoto K, Owen D, Pike A, Pryde DC, Reynolds DS, Roeloffs R, Rose C, Stead C, Takeuchi M, Warmus JS, Watson C.. (2019) Design and Identification of a Novel, Functionally Subtype Selective GABAA Positive Allosteric Modulator (PF-06372865)., 62 (12): [PMID:30964988] [10.1021/acs.jmedchem.9b00322] |
Source
Source(2):