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ID: ALA4799496
Max Phase: Preclinical
Molecular Formula: C19H20N6O2
Molecular Weight: 364.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(Nc2cnc3c(c2)OCC(=O)N3C)nc2c1ncn2CC1CC1
Standard InChI: InChI=1S/C19H20N6O2/c1-11-5-15(23-19-17(11)21-10-25(19)8-12-3-4-12)22-13-6-14-18(20-7-13)24(2)16(26)9-27-14/h5-7,10,12H,3-4,8-9H2,1-2H3,(H,22,23)
Standard InChI Key: SLTJCGDOKDTBSL-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: 364.41 | Molecular Weight (Monoisotopic): 364.1648 | AlogP: 2.64 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.17 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.67 | CX LogP: 1.98 | CX LogD: 1.98 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.77 | Np Likeness Score: -1.21 |
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):