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ID: ALA1593829
Max Phase: Preclinical
Molecular Formula: C21H13FN2O2
Molecular Weight: 344.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(-c2c(-c3ccccc3)ncc3cc(F)ccc23)cc1
Standard InChI: InChI=1S/C21H13FN2O2/c22-17-8-11-19-16(12-17)13-23-21(15-4-2-1-3-5-15)20(19)14-6-9-18(10-7-14)24(25)26/h1-13H
Standard InChI Key: MMUZIYUYLFUFQO-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4A 52245 Activities
Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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Ataxin-2 54410 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Trace amine-associated receptor 1 1397 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Saccharomyces cerevisiae 19171 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 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
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Properties
| Molecular Weight: 344.35 | Molecular Weight (Monoisotopic): 344.0961 | AlogP: 5.62 | #Rotatable Bonds: 3 |
| Polar Surface Area: 56.03 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.24 | CX LogP: 5.51 | CX LogD: 5.51 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.36 | Np Likeness Score: -0.97 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):