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ID: ALA1368561
Max Phase: Preclinical
Molecular Formula: C17H17FN2O
Molecular Weight: 284.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(N2CCCC2)cc1)c1cccc(F)c1
Standard InChI: InChI=1S/C17H17FN2O/c18-14-5-3-4-13(12-14)17(21)19-15-6-8-16(9-7-15)20-10-1-2-11-20/h3-9,12H,1-2,10-11H2,(H,19,21)
Standard InChI Key: DDAHKBSDPXTOGV-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 64692 Activities
Ras-related protein Rab-9A 22488 Activities
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Survival motor neuron protein 34246 Activities
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Thyroid stimulating hormone receptor 29986 Activities
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Microtubule-associated protein tau 95507 Activities
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Niemann-Pick C1 protein 18985 Activities
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Cellular tumor antigen p53 48468 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Voltage-gated T-type calcium channel alpha-1H subunit 1913 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Chromobox protein homolog 1 92434 Activities
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Regulator of G-protein signaling 4 13867 Activities
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HEK293 82097 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Nuclear receptor subfamily 0 group B member 1 493 Activities
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Associated Targets(non-human)
Pyruvate kinase 6726 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Luciferase 1637 Activities
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Cruzipain 33337 Activities
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Thioredoxin glutathione reductase 28579 Activities
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Inositol monophosphatase 1 16203 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: 284.33 | Molecular Weight (Monoisotopic): 284.1325 | AlogP: 3.68 | #Rotatable Bonds: 3 |
| Polar Surface Area: 32.34 | 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: 4.73 | CX LogP: 3.72 | CX LogD: 3.72 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.93 | Np Likeness Score: -2.09 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):