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ID: ALA1592276
Max Phase: Preclinical
Molecular Formula: C22H19F2N3O2
Molecular Weight: 395.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC(=O)Nc1c(F)cccc1F)C(=O)/C=C/c1ccc2ccccc2n1
Standard InChI: InChI=1S/C22H19F2N3O2/c1-2-27(14-20(28)26-22-17(23)7-5-8-18(22)24)21(29)13-12-16-11-10-15-6-3-4-9-19(15)25-16/h3-13H,2,14H2,1H3,(H,26,28)/b13-12+
Standard InChI Key: PBYHDIQLFOIFMC-OUKQBFOZSA-N
Associated Targets(Human)
Apoptosis regulator Bcl-X 2604 Activities
Induced myeloid leukemia cell differentiation protein Mcl-1 3820 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Histone acetyltransferase GCN5 14285 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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DNA polymerase iota 116820 Activities
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Regulator of G-protein signaling 4 13867 Activities
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Flap endonuclease 1 12055 Activities
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DNA polymerase eta 21678 Activities
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DNA polymerase kappa 8653 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Small ubiquitin-related modifier 1 633 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Ataxin-2 54410 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Bloom syndrome protein 4248 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Genome polyprotein 95 Activities
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Beta-lactamase AmpC 62480 Activities
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6-phospho-1-fructokinase 7870 Activities
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Phosphoglycerate kinase, glycosomal 2184 Activities
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Serum albumin 1163 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: 395.41 | Molecular Weight (Monoisotopic): 395.1445 | AlogP: 4.01 | #Rotatable Bonds: 6 |
| Polar Surface Area: 62.30 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.38 | CX Basic pKa: 3.83 | CX LogP: 3.72 | CX LogD: 3.72 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.64 | Np Likeness Score: -1.57 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):