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ID: ALA1575416
Max Phase: Preclinical
Molecular Formula: C23H23N3O2
Molecular Weight: 373.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1nc2c(c(=O)c3ccccc3n2C)c(=O)n1CCc1ccccc1
Standard InChI: InChI=1S/C23H23N3O2/c1-15(2)21-24-22-19(20(27)17-11-7-8-12-18(17)25(22)3)23(28)26(21)14-13-16-9-5-4-6-10-16/h4-12,15H,13-14H2,1-3H3
Standard InChI Key: GAXKMKSYYAMYNY-UHFFFAOYSA-N
Associated Targets(Human)
MCOLN3 protein 319 Activities
Microtubule-associated protein tau 95507 Activities
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Neuropeptide S receptor 15785 Activities
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Beta-glucocerebrosidase 14647 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein 4148 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Associated Targets(non-human)
Ion channel NompC 277 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: 373.46 | Molecular Weight (Monoisotopic): 373.1790 | AlogP: 3.61 | #Rotatable Bonds: 4 |
| Polar Surface Area: 56.89 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.40 | CX LogD: 4.40 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.51 | Np Likeness Score: -0.75 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):