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ID: ALA379553
Max Phase: Preclinical
Molecular Formula: C20H15N3O
Molecular Weight: 313.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1c(-c2ccccc2)nc2ccccn12)c1ccccc1
Standard InChI: InChI=1S/C20H15N3O/c24-20(16-11-5-2-6-12-16)22-19-18(15-9-3-1-4-10-15)21-17-13-7-8-14-23(17)19/h1-14H,(H,22,24)
Standard InChI Key: MFEAOWRPVOQOEV-UHFFFAOYSA-N
Associated Targets(Human)
DNA polymerase iota 116820 Activities
Ataxin-2 54410 Activities
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Gamma-aminobutyric acid receptor subunit alpha-4/beta-1/delta 32 Activities
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Associated Targets(non-human)
Metabotropic glutamate receptor 5 4372 Activities
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Plasmodium falciparum 966862 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 313.36 | Molecular Weight (Monoisotopic): 313.1215 | AlogP: 4.25 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.51 | CX LogP: 3.97 | CX LogD: 3.97 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.61 | Np Likeness Score: -1.82 |
References
| 1. de Paulis T, Hemstapat K, Chen Y, Zhang Y, Saleh S, Alagille D, Baldwin RM, Tamagnan GD, Conn PJ.. (2006) Substituent effects of N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamides on positive allosteric modulation of the metabotropic glutamate-5 receptor in rat cortical astrocytes., 49 (11): [PMID:16722652] [10.1021/jm051252j] |
| 2. PubChem BioAssay data set, |
| 3. Rostrup F, Falk-Petersen CB, Harpso E K, Buchleithner S, Conforti I, Jung S, Gloriam DE, Schirmeister T, Wellendorph P, Fro Lund B.. (2021) Structural Determinants for the Mode of Action of Imidazopyridine DS2 at δ-Containing γ-Aminobutyric Acid Type A Receptors., 64 (8.0): [PMID:33847501] [10.1021/acs.jmedchem.0c02163] |
Source
Source(2):