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ID: ALA1610818
Max Phase: Preclinical
Molecular Formula: C21H16FN3O
Molecular Weight: 345.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1Nc1nc(-c2ccccc2F)nc2ccccc12
Standard InChI: InChI=1S/C21H16FN3O/c1-26-19-13-7-6-12-18(19)24-21-15-9-3-5-11-17(15)23-20(25-21)14-8-2-4-10-16(14)22/h2-13H,1H3,(H,23,24,25)
Standard InChI Key: KAXYTSWKQQBVFK-UHFFFAOYSA-N
Associated Targets(Human)
Microtubule-associated protein tau 95507 Activities
Lysine-specific demethylase 4A 52245 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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DNA polymerase iota 116820 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Parathyroid hormone receptor 47172 Activities
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Galactocerebrosidase 1984 Activities
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Associated Targets(non-human)
Ferritin light chain 43324 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: 345.38 | Molecular Weight (Monoisotopic): 345.1277 | AlogP: 5.19 | #Rotatable Bonds: 4 |
| Polar Surface Area: 47.04 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.97 | CX LogP: 5.66 | CX LogD: 5.66 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.55 | Np Likeness Score: -1.46 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):