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ID: ALA3391713
Max Phase: Preclinical
Molecular Formula: C19H18FN3O3
Molecular Weight: 355.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(N)=C(\C#N)C(=O)COC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C
Standard InChI: InChI=1S/C19H18FN3O3/c1-11-8-16(13(3)23(11)15-6-4-14(20)5-7-15)19(25)26-10-18(24)17(9-21)12(2)22/h4-8H,10,22H2,1-3H3/b17-12-
Standard InChI Key: KWWYTJBDJJMHJQ-ATVHPVEESA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Survival motor neuron protein 34246 Activities
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Polypyrimidine tract-binding protein 1 306 Activities
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Aldehyde dehydrogenase 1A1 77053 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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Cellular tumor antigen p53 48468 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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HepG2 196354 Activities
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HEK293 82097 Activities
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78 kDa glucose-regulated protein 3319 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Breast cancer type 1 susceptibility protein 15908 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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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Plasmodium falciparum 966862 Activities
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Vero 26788 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 355.37 | Molecular Weight (Monoisotopic): 355.1332 | AlogP: 2.72 | #Rotatable Bonds: 5 |
| Polar Surface Area: 98.11 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.70 | CX LogD: 2.70 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.51 | Np Likeness Score: -1.94 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):