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ID: ALA1587044
Max Phase: Preclinical
Molecular Formula: C19H14FN3O2S
Molecular Weight: 367.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CSc1ncnc2c1oc1ccccc12)NCc1ccc(F)cc1
Standard InChI: InChI=1S/C19H14FN3O2S/c20-13-7-5-12(6-8-13)9-21-16(24)10-26-19-18-17(22-11-23-19)14-3-1-2-4-15(14)25-18/h1-8,11H,9-10H2,(H,21,24)
Standard InChI Key: YNFHPVYEFNIYEU-UHFFFAOYSA-N
Associated Targets(Human)
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 749 Activities
Neuropeptide S receptor 15785 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3 749 Activities
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Relaxin receptor 1 6345 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 749 Activities
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Chromobox protein homolog 1 92434 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Inositol monophosphatase 1 16203 Activities
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Nonstructural protein 1 33327 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 367.41 | Molecular Weight (Monoisotopic): 367.0791 | AlogP: 3.92 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.98 | CX LogP: 3.29 | CX LogD: 3.29 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.43 | Np Likeness Score: -1.69 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):