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ID: ALA4757188
Max Phase: Preclinical
Molecular Formula: C18H13ClF3N7
Molecular Weight: 419.80
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1cc(Nc2ccc(-n3cnc(Cl)c3)nc2)nc2c1ncn2C1CC1
Standard InChI: InChI=1S/C18H13ClF3N7/c19-13-7-28(8-24-13)15-4-1-10(6-23-15)26-14-5-12(18(20,21)22)16-17(27-14)29(9-25-16)11-2-3-11/h1,4-9,11H,2-3H2,(H,26,27)
Standard InChI Key: DYUFJVHWJYWILF-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: 419.80 | Molecular Weight (Monoisotopic): 419.0873 | AlogP: 4.76 | #Rotatable Bonds: 4 |
| 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: 3.74 | CX LogP: 3.97 | CX LogD: 3.97 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.52 | Np Likeness Score: -1.50 |
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):