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ID: ALA1610909
Max Phase: Preclinical
Molecular Formula: C16H13FN2O2S
Molecular Weight: 316.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc2ccc(NC(=O)COc3cccc(F)c3)cc2s1
Standard InChI: InChI=1S/C16H13FN2O2S/c1-10-18-14-6-5-12(8-15(14)22-10)19-16(20)9-21-13-4-2-3-11(17)7-13/h2-8H,9H2,1H3,(H,19,20)
Standard InChI Key: UAPCJERSCHXJNX-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 (64692 Activities)
MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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SNCA Tchem Alpha-synuclein (10960 Activities)
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Associated Targets(non-human)
HSP40, subfamily A, putative (505 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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SKN7 Transcription factor SKN7 (365 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: 316.36 | Molecular Weight (Monoisotopic): 316.0682 | AlogP: 3.76 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.41 | CX Basic pKa: 2.99 | CX LogP: 3.13 | CX LogD: 3.13 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.80 | Np Likeness Score: -2.80 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):