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ID: ALA1603830
Max Phase: Preclinical
Molecular Formula: C19H16N4
Molecular Weight: 300.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1Nc1c(-c2ccccn2)nc2ccccn12
Standard InChI: InChI=1S/C19H16N4/c1-14-8-2-3-9-15(14)21-19-18(16-10-4-6-12-20-16)22-17-11-5-7-13-23(17)19/h2-13,21H,1H3
Standard InChI Key: AKCQHADOMNAQPG-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Huntingtin 19182 Activities
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microRNA 21 64692 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Lysosomal alpha-glucosidase 35701 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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FAD-linked sulfhydryl oxidase ALR 1466 Activities
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Cellular tumor antigen p53 48468 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Parathyroid hormone receptor 47172 Activities
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Eyes absent homolog 2 5884 Activities
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Associated Targets(non-human)
Ferritin light chain 43324 Activities
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Large T antigen 1457 Activities
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Nonstructural protein 1 33327 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: 300.37 | Molecular Weight (Monoisotopic): 300.1375 | AlogP: 4.45 | #Rotatable Bonds: 3 |
| Polar Surface Area: 42.22 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.76 | CX LogP: 4.00 | CX LogD: 4.00 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.61 | Np Likeness Score: -2.09 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):