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ID: ALA1524956
Max Phase: Preclinical
Molecular Formula: C24H21N3
Molecular Weight: 351.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cc(C(c2ccccn2)c2cn(C)c3ccccc23)c2ccccc21
Standard InChI: InChI=1S/C24H21N3/c1-26-15-19(17-9-3-5-12-22(17)26)24(21-11-7-8-14-25-21)20-16-27(2)23-13-6-4-10-18(20)23/h3-16,24H,1-2H3
Standard InChI Key: NLKWVANPOBBPAE-UHFFFAOYSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Prelamin-A/C 36751 Activities
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Huntingtin 19182 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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Neuropeptide S receptor 15785 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
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Vitamin D receptor 26531 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Chromobox protein homolog 1 92434 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Alpha-synuclein 10960 Activities
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Eyes absent homolog 2 5884 Activities
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Associated Targets(non-human)
Inositol monophosphatase 1 16203 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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ATP-dependent molecular chaperone HSP82 2186 Activities
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Serine/threonine-protein phosphatase 383 Activities
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Plasmodium falciparum 966862 Activities
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Benomyl/methotrexate resistance protein 37 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: 351.45 | Molecular Weight (Monoisotopic): 351.1735 | AlogP: 5.25 | #Rotatable Bonds: 3 |
| Polar Surface Area: 22.75 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.93 | CX LogP: 5.04 | CX LogD: 5.04 |
| Aromatic Rings: 5 | Heavy Atoms: 27 | QED Weighted: 0.44 | Np Likeness Score: -0.66 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):