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ID: ALA1320481
Max Phase: Preclinical
Molecular Formula: C18H12FNO4S
Molecular Weight: 357.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(Oc2ccsc2C(=O)O)cc1)c1ccccc1F
Standard InChI: InChI=1S/C18H12FNO4S/c19-14-4-2-1-3-13(14)17(21)20-11-5-7-12(8-6-11)24-15-9-10-25-16(15)18(22)23/h1-10H,(H,20,21)(H,22,23)
Standard InChI Key: PJEMSEBOWVMKSR-UHFFFAOYSA-N
Associated Targets(Human)
Plectin 458 Activities
Cellular tumor antigen p53 48468 Activities
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DNA polymerase eta 21678 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 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: 357.36 | Molecular Weight (Monoisotopic): 357.0471 | AlogP: 4.63 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.63 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.06 | CX Basic pKa: | CX LogP: 4.28 | CX LogD: 1.15 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: -1.76 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):