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ID: ALA1901621
Max Phase: Preclinical
Molecular Formula: C19H17N3O
Molecular Weight: 303.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N/N=C/c1c[nH]c2ccccc12)C1CC1c1ccccc1
Standard InChI: InChI=1S/C19H17N3O/c23-19(17-10-16(17)13-6-2-1-3-7-13)22-21-12-14-11-20-18-9-5-4-8-15(14)18/h1-9,11-12,16-17,20H,10H2,(H,22,23)/b21-12+
Standard InChI Key: ACZSIIISWBUGAE-CIAFOILYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Microtubule-associated protein tau 95507 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Beta-glucocerebrosidase 14647 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Sentrin-specific protease 8 1687 Activities
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Sentrin-specific protease 7 1073 Activities
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HepG2 196354 Activities
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Sentrin-specific protease 6 1074 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Caspase-3 3632 Activities
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HEK293 82097 Activities
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Glutaminase kidney isoform, mitochondrial 16997 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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Fibroblast growth factor 22 464 Activities
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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 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: 303.37 | Molecular Weight (Monoisotopic): 303.1372 | AlogP: 3.42 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.25 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.81 | CX Basic pKa: 1.94 | CX LogP: 3.41 | CX LogD: 3.41 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.56 | Np Likeness Score: -0.94 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):