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ID: ALA1603221
Max Phase: Preclinical
Molecular Formula: C24H19F3N2OS
Molecular Weight: 440.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCn1cc(SCc2ccccc2F)c2ccccc21)c1c(F)cccc1F
Standard InChI: InChI=1S/C24H19F3N2OS/c25-18-8-3-1-6-16(18)15-31-22-14-29(21-11-4-2-7-17(21)22)13-12-28-24(30)23-19(26)9-5-10-20(23)27/h1-11,14H,12-13,15H2,(H,28,30)
Standard InChI Key: XQIPXGBPLYVWAO-UHFFFAOYSA-N
Associated Targets(Human)
Microtubule-associated protein tau 95507 Activities
Aldehyde dehydrogenase 1A1 77053 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Chromobox protein homolog 1 92434 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Trace amine-associated receptor 1 1397 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Parathyroid hormone receptor 47172 Activities
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Muscleblind-like protein 1 34431 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 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: 440.49 | Molecular Weight (Monoisotopic): 440.1170 | AlogP: 5.78 | #Rotatable Bonds: 7 |
| Polar Surface Area: 34.03 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.70 | CX Basic pKa: | CX LogP: 5.85 | CX LogD: 5.85 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.37 | Np Likeness Score: -1.79 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):