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ID: ALA4753738
Max Phase: Preclinical
Molecular Formula: C19H17F2N5O2
Molecular Weight: 385.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1C(=O)C(F)(F)Oc2cc(Nc3cc4c(cn3)ncn4CC3CC3)ccc21
Standard InChI: InChI=1S/C19H17F2N5O2/c1-25-14-5-4-12(6-16(14)28-19(20,21)18(25)27)24-17-7-15-13(8-22-17)23-10-26(15)9-11-2-3-11/h4-8,10-11H,2-3,9H2,1H3,(H,22,24)
Standard InChI Key: UWALHBHAIPDYBK-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-2 subunit 271 Activities
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GABA receptor alpha-1 subunit 399 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: 385.37 | Molecular Weight (Monoisotopic): 385.1350 | AlogP: 3.53 | #Rotatable Bonds: 4 |
| Polar Surface Area: 72.28 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.67 | CX LogP: 2.88 | CX LogD: 2.87 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.74 | Np Likeness Score: -1.06 |
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):