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ID: ALA1575708
Max Phase: Preclinical
Molecular Formula: C13H9F2NO2
Molecular Weight: 249.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/Nc1ccc(F)cc1F)c1ccco1
Standard InChI: InChI=1S/C13H9F2NO2/c14-9-3-4-11(10(15)8-9)16-6-5-12(17)13-2-1-7-18-13/h1-8,16H/b6-5+
Standard InChI Key: KTEAKLUXZUBCOY-AATRIKPKSA-N
Associated Targets(Human)
microRNA 21 (64692 Activities)
RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
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SMN1 Tchem Survival motor neuron protein (34246 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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PKM Tchem Pyruvate kinase isozymes M1/M2 (14841 Activities)
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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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EYA2 Tbio Eyes absent homolog 2 (5884 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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GMNN Tbio Geminin (128009 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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NR0B1 Tbio Nuclear receptor subfamily 0 group B member 1 (493 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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Associated Targets(non-human)
PYK Pyruvate kinase (6726 Activities)
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stx1 Shiga toxin (517 Activities)
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luc Luciferase (1637 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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Plasmodium falciparum (966862 Activities)
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Tb08.30K1.730 Putative uncharacterized protein (6616 Activities)
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hsp-16.2 Heat shock protein Hsp-16.2 (213 Activities)
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skn-1 Protein skinhead-1 (1832 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 |
|---|
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: 249.22 | Molecular Weight (Monoisotopic): 249.0601 | AlogP: 3.37 | #Rotatable Bonds: 4 |
| Polar Surface Area: 42.24 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.48 | CX LogD: 2.48 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.67 | Np Likeness Score: -1.81 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):