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ID: ALA1378339
Max Phase: Preclinical
Molecular Formula: C22H15N5
Molecular Weight: 349.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(-c2nccc(-c3ccc(-n4cnc5ccccc54)cc3)n2)nc1
Standard InChI: InChI=1S/C22H15N5/c1-2-7-21-19(5-1)25-15-27(21)17-10-8-16(9-11-17)18-12-14-24-22(26-18)20-6-3-4-13-23-20/h1-15H
Standard InChI Key: AXHORYJGDBVDII-UHFFFAOYSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase MLL 17327 Activities
Microtubule-associated protein tau 95507 Activities
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Serine/threonine-protein phosphatase 127 Activities
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Neuropeptide S receptor 15785 Activities
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Serine/threonine protein phosphatase PP1-alpha catalytic subunit 133 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Arachidonate 15-lipoxygenase, type II 7244 Activities
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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2C9 32119 Activities
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Regulator of G-protein signaling 4 13867 Activities
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DNA polymerase iota 116820 Activities
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Mothers against decapentaplegic homolog 3 68039 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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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 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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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: 349.40 | Molecular Weight (Monoisotopic): 349.1327 | AlogP: 4.54 | #Rotatable Bonds: 3 |
| Polar Surface Area: 56.49 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.90 | CX LogP: 4.78 | CX LogD: 4.78 |
| Aromatic Rings: 5 | Heavy Atoms: 27 | QED Weighted: 0.48 | Np Likeness Score: -1.55 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):