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ID: ALA3190554
Max Phase: Preclinical
Molecular Formula: C18H15N3O2S
Molecular Weight: 337.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1C(=O)N/N=C/c1ccc(Sc2ccccn2)o1
Standard InChI: InChI=1S/C18H15N3O2S/c1-13-6-2-3-7-15(13)18(22)21-20-12-14-9-10-17(23-14)24-16-8-4-5-11-19-16/h2-12H,1H3,(H,21,22)/b20-12+
Standard InChI Key: DZVKZQACAGTRQB-UDWIEESQSA-N
Associated Targets(Human)
EYA2 Tbio Eyes absent homolog 2 (5884 Activities)
POLI Tchem DNA polymerase iota (116820 Activities)
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HEK293 (82097 Activities)
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GMNN Tbio Geminin (128009 Activities)
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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)
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Associated Targets(non-human)
Plasmodium falciparum (966862 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 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: 337.40 | Molecular Weight (Monoisotopic): 337.0885 | AlogP: 3.90 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.49 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.93 | CX Basic pKa: 2.24 | CX LogP: 4.19 | CX LogD: 4.19 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.57 | Np Likeness Score: -1.99 |
References
| 1. PubChem BioAssay data set, |
| 2. (2012) Inhibitors of eya2, |
Source
Source(2):