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ID: ALA4794600
Max Phase: Preclinical
Molecular Formula: C17H17N7O2
Molecular Weight: 351.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1C(=O)COc2cc(Nc3ncc4ncn(CC5CC5)c4n3)cnc21
Standard InChI: InChI=1S/C17H17N7O2/c1-23-14(25)8-26-13-4-11(5-18-16(13)23)21-17-19-6-12-15(22-17)24(9-20-12)7-10-2-3-10/h4-6,9-10H,2-3,7-8H2,1H3,(H,19,21,22)
Standard InChI Key: ZFSDWMJUJLAVIU-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: 351.37 | Molecular Weight (Monoisotopic): 351.1444 | AlogP: 1.73 | #Rotatable Bonds: 4 |
| Polar Surface Area: 98.06 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.53 | CX Basic pKa: 2.38 | CX LogP: 0.85 | CX LogD: 0.85 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.76 | Np Likeness Score: -1.27 |
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):