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ID: ALA1601604
Max Phase: Preclinical
Molecular Formula: C22H20FNO
Molecular Weight: 333.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(Cc1ccc(F)cc1)C(=O)C(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C22H20FNO/c1-24(16-17-12-14-20(23)15-13-17)22(25)21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,21H,16H2,1H3
Standard InChI Key: YPFHKFJGYKXTIY-UHFFFAOYSA-N
Associated Targets(Human)
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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RGS4 Tchem Regulator of G-protein signaling 4 (13867 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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RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)
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Associated Targets(non-human)
Plasmodium falciparum (966862 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: 333.41 | Molecular Weight (Monoisotopic): 333.1529 | AlogP: 4.62 | #Rotatable Bonds: 5 |
| Polar Surface Area: 20.31 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.80 | CX LogD: 4.80 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.67 | Np Likeness Score: -1.18 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):