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ID: ALA3208414
Max Phase: Preclinical
Molecular Formula: C19H22N4O5S
Molecular Weight: 418.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=N/NC(=O)CN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
Standard InChI: InChI=1S/C19H22N4O5S/c1-14(24)21-16-6-10-18(11-7-16)29(26,27)23(2)13-19(25)22-20-12-15-4-8-17(28-3)9-5-15/h4-12H,13H2,1-3H3,(H,21,24)(H,22,25)/b20-12+
Standard InChI Key: PBTWVQRPFFVUNH-UDWIEESQSA-N
Associated Targets(Human)
DNA polymerase iota 116820 Activities
Glucagon-like peptide 1 receptor 111429 Activities
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Associated Targets(non-human)
Heat shock factor protein 1 5445 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 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: 418.48 | Molecular Weight (Monoisotopic): 418.1311 | AlogP: 1.42 | #Rotatable Bonds: 8 |
| Polar Surface Area: 117.17 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.68 | CX Basic pKa: 1.33 | CX LogP: 0.92 | CX LogD: 0.92 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.50 | Np Likeness Score: -2.04 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):