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ID: ALA1368430
Max Phase: Preclinical
Molecular Formula: C20H13FN2OS
Molecular Weight: 348.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C1S/C(=C\c2cccc3ccccc23)C(=O)N1c1ccc(F)cc1
Standard InChI: InChI=1S/C20H13FN2OS/c21-15-8-10-16(11-9-15)23-19(24)18(25-20(23)22)12-14-6-3-5-13-4-1-2-7-17(13)14/h1-12,22H/b18-12-,22-20?
Standard InChI Key: DFWMMYPJMJQXSD-OUCYFQBSSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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HEK293 (82097 Activities)
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APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 Activities)
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GMNN Tbio Geminin (128009 Activities)
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APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
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Associated Targets(non-human)
Cruzipain (33337 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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ampC Beta-lactamase AmpC (62480 Activities)
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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
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Properties
| Molecular Weight: 348.40 | Molecular Weight (Monoisotopic): 348.0733 | AlogP: 5.03 | #Rotatable Bonds: 2 |
| Polar Surface Area: 44.16 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.83 | CX LogP: 4.88 | CX LogD: 4.88 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.66 | Np Likeness Score: -1.54 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):