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ID: ALA3191023
Max Phase: Preclinical
Molecular Formula: C18H16N4S
Molecular Weight: 320.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC/N=c1\scc(-c2ccccc2)n1/N=C/c1ccccn1
Standard InChI: InChI=1S/C18H16N4S/c1-2-11-20-18-22(21-13-16-10-6-7-12-19-16)17(14-23-18)15-8-4-3-5-9-15/h2-10,12-14H,1,11H2/b20-18-,21-13+
Standard InChI Key: LXQCSZJGSMDNLU-RXFJDIBSSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
NFKB2 Tchem Nuclear factor NF-kappa-B complex (2307 Activities)
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HTT Tchem Huntingtin (19182 Activities)
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RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
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SMN1 Tchem Survival motor neuron protein (34246 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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PTBP1 Tbio Polypyrimidine tract-binding protein 1 (306 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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KAT2A Tchem Histone acetyltransferase GCN5 (14285 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 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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RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 Activities)
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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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HepG2 (196354 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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BRCA1 Tchem Breast cancer type 1 susceptibility protein (15908 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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Plasmodium falciparum (966862 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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vpr Aberrant vpr protein (14595 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: 320.42 | Molecular Weight (Monoisotopic): 320.1096 | AlogP: 3.58 | #Rotatable Bonds: 5 |
| Polar Surface Area: 42.54 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.60 | CX LogP: 4.23 | CX LogD: 4.23 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.52 | Np Likeness Score: -1.70 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):