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ID: ALA1423779
Max Phase: Preclinical
Molecular Formula: C18H17N3O2
Molecular Weight: 307.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(-c2nc(N)ncc2-c2ccccc2)c(O)c1
Standard InChI: InChI=1S/C18H17N3O2/c1-2-23-13-8-9-14(16(22)10-13)17-15(11-20-18(19)21-17)12-6-4-3-5-7-12/h3-11,22H,2H2,1H3,(H2,19,20,21)
Standard InChI Key: FHRLCCBVWMQEFD-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
c-Jun N-terminal kinase 3 3396 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Flap endonuclease 1 12055 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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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Nonstructural protein 1 33327 Activities
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Integrin alpha-L 31 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Molecule Features
| Natural Product: Yes | 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: 307.35 | Molecular Weight (Monoisotopic): 307.1321 | AlogP: 3.50 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.26 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.82 | CX Basic pKa: 3.53 | CX LogP: 3.48 | CX LogD: 3.34 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.77 | Np Likeness Score: -0.53 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):