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ID: ALA4754539
Max Phase: Preclinical
Molecular Formula: C19H18FN7
Molecular Weight: 363.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1c(F)c(Nc2ccc(-n3ccnc3)nc2)nc2c1ncn2CC1CC1
Standard InChI: InChI=1S/C19H18FN7/c1-12-16(20)18(25-19-17(12)23-11-27(19)9-13-2-3-13)24-14-4-5-15(22-8-14)26-7-6-21-10-26/h4-8,10-11,13H,2-3,9H2,1H3,(H,24,25)
Standard InChI Key: GTSIEAATASXETC-UHFFFAOYSA-N
Associated Targets(Human)
GABA-A receptor; alpha-5/beta-3/gamma-2 1334 Activities
GABA receptor alpha-5 subunit 699 Activities
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GABA receptor alpha-1 subunit 399 Activities
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GABA receptor alpha-2 subunit 271 Activities
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GABA receptor alpha-3 subunit 187 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 363.40 | Molecular Weight (Monoisotopic): 363.1608 | AlogP: 3.61 | #Rotatable Bonds: 5 |
| Polar Surface Area: 73.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.84 | CX LogP: 3.24 | CX LogD: 3.24 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.59 | Np Likeness Score: -2.08 |
References
| 1. Lewis A,Beresford A,Chambers MS,Clark G,Hartley DC,Hirst KL,Higashino M,Kawahadara S,Nakanishi M,Saito T,Imagawa A,Habashita H,Maidment S,Macleod AM,Owens AP,Rae A,Rouse C,Wishart G. (2020) Discovery of ONO-8590580: A novel, potent and selective GABA α negative allosteric modulator for the treatment of cognitive disorders., 30 (22): [PMID:32898695] [10.1016/j.bmcl.2020.127536] |
Source
Source(1):