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ID: ALA1430891
Max Phase: Preclinical
Molecular Formula: C19H18N4O2
Molecular Weight: 334.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(N/C=C(\C#N)c2nc3ccccc3n2C)c(OC)c1
Standard InChI: InChI=1S/C19H18N4O2/c1-23-17-7-5-4-6-15(17)22-19(23)13(11-20)12-21-16-9-8-14(24-2)10-18(16)25-3/h4-10,12,21H,1-3H3/b13-12+
Standard InChI Key: LUQYKMRXHKXPKT-OUKQBFOZSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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HIF1A Tchem Hypoxia-inducible factor 1 alpha (6027 Activities)
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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 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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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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GMNN Tbio Geminin (128009 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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Associated Targets(non-human)
Saccharomyces cerevisiae (19171 Activities)
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stx1 Shiga toxin (517 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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FTL Ferritin light chain (43324 Activities)
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ampC Beta-lactamase AmpC (62480 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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Plasmodium falciparum (966862 Activities)
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H9c2 (3506 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: 334.38 | Molecular Weight (Monoisotopic): 334.1430 | AlogP: 3.57 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.10 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.20 | CX LogP: 2.84 | CX LogD: 2.84 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.72 | Np Likeness Score: -1.50 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):