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ID: ALA1162443
Max Phase: Preclinical
Molecular Formula: C14H11NO4S
Molecular Weight: 289.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1sccc1NC(=O)c1ccccc1C(=O)O
Standard InChI: InChI=1S/C14H11NO4S/c1-8(16)12-11(6-7-20-12)15-13(17)9-4-2-3-5-10(9)14(18)19/h2-7H,1H3,(H,15,17)(H,18,19)
Standard InChI Key: JBPSIUJQSLGDHC-UHFFFAOYSA-N
Associated Targets(Human)
PPARG Tclin Peroxisome proliferator-activated receptor gamma/Nuclear receptor corepressor 2 (239 Activities)
NPSR1 Tchem Neuropeptide S receptor (15785 Activities)
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NR2E3 Tchem Photoreceptor-specific nuclear receptor (502 Activities)
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RXFP1 Tchem Relaxin receptor 1 (6345 Activities)
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RXFP2 Tbio Relaxin receptor 2 (377 Activities)
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AVPR1B Tclin Vasopressin V1b receptor (1301 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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PRNP Tchem Prion protein (409 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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Associated Targets(non-human)
Trans-sialidase (51 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: 289.31 | Molecular Weight (Monoisotopic): 289.0409 | AlogP: 2.90 | #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: 2.84 | CX LogD: -0.64 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.85 | Np Likeness Score: -1.39 |
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):