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ID: ALA1602894
Max Phase: Preclinical
Molecular Formula: C16H18FN3
Molecular Weight: 271.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc(N2CCN(c3ccccc3)CC2)c(F)c1
Standard InChI: InChI=1S/C16H18FN3/c17-15-12-13(18)6-7-16(15)20-10-8-19(9-11-20)14-4-2-1-3-5-14/h1-7,12H,8-11,18H2
Standard InChI Key: NNYKASCGRBDZRI-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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MAP kinase ERK2 25055 Activities
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Lysine-specific demethylase 4A 52245 Activities
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FAD-linked sulfhydryl oxidase ALR 1466 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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DNA polymerase iota 116820 Activities
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HEK293 82097 Activities
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Rac GTPase-activating protein 1 2057 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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TAR DNA-binding protein 43 40113 Activities
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Associated Targets(non-human)
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: 271.34 | Molecular Weight (Monoisotopic): 271.1485 | AlogP: 2.73 | #Rotatable Bonds: 2 |
| Polar Surface Area: 32.50 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.85 | CX LogP: 3.13 | CX LogD: 3.13 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.85 | Np Likeness Score: -1.48 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):