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ID: ALA1479557
Max Phase: Preclinical
Molecular Formula: C20H19N3O3
Molecular Weight: 349.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(COc1ccccc1)Nc1nnc(-c2ccc3c(c2)CCCC3)o1
Standard InChI: InChI=1S/C20H19N3O3/c24-18(13-25-17-8-2-1-3-9-17)21-20-23-22-19(26-20)16-11-10-14-6-4-5-7-15(14)12-16/h1-3,8-12H,4-7,13H2,(H,21,23,24)
Standard InChI Key: WPPQCGYTXQLEKO-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
microRNA 21 64692 Activities
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Ras-related protein Rab-9A 22488 Activities
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Survival motor neuron protein 34246 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Microtubule-associated protein tau 95507 Activities
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Niemann-Pick C1 protein 18985 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Voltage-gated T-type calcium channel alpha-1H subunit 1913 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Chromobox protein homolog 1 92434 Activities
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HepG2 196354 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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TAR DNA-binding protein 43 40113 Activities
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Alpha-synuclein 10960 Activities
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Muscleblind-like protein 1 34431 Activities
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Voltage-gated T-type calcium channel 2 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Inositol monophosphatase 1 16203 Activities
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Beta-lactamase AmpC 62480 Activities
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ATP-dependent molecular chaperone HSP82 2186 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: 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: 349.39 | Molecular Weight (Monoisotopic): 349.1426 | AlogP: 3.63 | #Rotatable Bonds: 5 |
| Polar Surface Area: 77.25 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.00 | CX Basic pKa: | CX LogP: 3.87 | CX LogD: 3.37 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.76 | Np Likeness Score: -1.68 |
References
| 1. PubChem BioAssay data set, |
| 2. Zhong Z, He X, Ge J, Zhu J, Yao C, Cai H, Ye XY, Xie T, Bai R.. (2022) Discovery of small-molecule compounds and natural products against Parkinson's disease: Pathological mechanism and structural modification., 237 [PMID:35462165] [10.1016/j.ejmech.2022.114378] |
Source
Source(2):