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ID: ALA1193011
Max Phase: Preclinical
Molecular Formula: C18H14N4O
Molecular Weight: 302.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1cncc(-c2nc(NCc3ccco3)c3ccccc3n2)c1
Standard InChI: InChI=1S/C18H14N4O/c1-2-8-16-15(7-1)18(20-12-14-6-4-10-23-14)22-17(21-16)13-5-3-9-19-11-13/h1-11H,12H2,(H,20,21,22)
Standard InChI Key: FLMJXLRVNSVIRS-UHFFFAOYSA-N
Associated Targets(Human)
HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)
SMN1 Tchem Survival motor neuron protein (34246 Activities)
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TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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HBB Tbio Hemoglobin beta chain (329 Activities)
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GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)
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KAT2A Tchem Histone acetyltransferase GCN5 (14285 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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CLK1 Tchem Dual specificty protein kinase CLK1 (2189 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 Activities)
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TGR Thioredoxin glutathione reductase (28579 Activities)
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ffp 4'-phosphopantetheinyl transferase ffp (24982 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: 302.34 | Molecular Weight (Monoisotopic): 302.1168 | AlogP: 3.90 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.84 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.67 | CX LogP: 3.52 | CX LogD: 3.52 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.62 | Np Likeness Score: -1.84 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):