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ID: ALA1598835
Max Phase: Preclinical
Molecular Formula: C19H20N2O
Molecular Weight: 292.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc2ccccc2n1CCNC(=O)Cc1ccccc1
Standard InChI: InChI=1S/C19H20N2O/c1-15-13-17-9-5-6-10-18(17)21(15)12-11-20-19(22)14-16-7-3-2-4-8-16/h2-10,13H,11-12,14H2,1H3,(H,20,22)
Standard InChI Key: DZNYQRDHRIRHBR-UHFFFAOYSA-N
Associated Targets(Human)
Microtubule-associated protein tau 95507 Activities
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Eyes absent homolog 2 5884 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 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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Transcriptional regulator ERG 5589 Activities
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Associated Targets(non-human)
Beta-lactamase AmpC 62480 Activities
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Plasmodium falciparum 966862 Activities
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Botulinum neurotoxin type A 238 Activities
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Anthrax lethal factor 7585 Activities
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Botulinum neurotoxin type F 132 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: 292.38 | Molecular Weight (Monoisotopic): 292.1576 | AlogP: 3.31 | #Rotatable Bonds: 5 |
| Polar Surface Area: 34.03 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.35 | CX LogD: 3.35 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.77 | Np Likeness Score: -1.57 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):