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ID: ALA1162415
Max Phase: Preclinical
Molecular Formula: C18H19NO4S
Molecular Weight: 345.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1sc(C(C)(C)C)cc1NC(=O)c1ccccc1C(=O)O
Standard InChI: InChI=1S/C18H19NO4S/c1-10(20)15-13(9-14(24-15)18(2,3)4)19-16(21)11-7-5-6-8-12(11)17(22)23/h5-9H,1-4H3,(H,19,21)(H,22,23)
Standard InChI Key: FQRPHLJLYPTTQW-UHFFFAOYSA-N
Associated Targets(Human)
NPSR1 Tchem Neuropeptide S receptor (15785 Activities)
RXFP1 Tchem Relaxin receptor 1 (6345 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)
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GMNN Tbio Geminin (128009 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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Associated Targets(non-human)
Trans-sialidase (51 Activities)
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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 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: 345.42 | Molecular Weight (Monoisotopic): 345.1035 | AlogP: 4.20 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.47 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.91 | CX Basic pKa: | CX LogP: 4.52 | CX LogD: 1.04 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.81 | Np Likeness Score: -0.93 |
References
| 1. Neres J, Brewer ML, Ratier L, Botti H, Buschiazzo A, Edwards PN, Mortenson PN, Charlton MH, Alzari PM, Frasch AC, Bryce RA, Douglas KT.. (2009) Discovery of novel inhibitors of Trypanosoma cruzi trans-sialidase from in silico screening., 19 (3): [PMID:19144516] [10.1016/j.bmcl.2008.12.065] |
| 2. PubChem BioAssay data set, |
Source
Source(2):