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ID: ALA241721
Max Phase: Preclinical
Molecular Formula: C19H22N2O4S
Molecular Weight: 374.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)N(CC(=O)NC2CC2)c2ccc(C)cc2)cc1
Standard InChI: InChI=1S/C19H22N2O4S/c1-14-3-7-16(8-4-14)21(13-19(22)20-15-5-6-15)26(23,24)18-11-9-17(25-2)10-12-18/h3-4,7-12,15H,5-6,13H2,1-2H3,(H,20,22)
Standard InChI Key: JRUNVBZPLBQEBN-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase isozyme L3 50 Activities
Pyruvate kinase isozymes M1/M2 14841 Activities
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DNA polymerase iota 116820 Activities
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Associated Targets(non-human)
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: 374.46 | Molecular Weight (Monoisotopic): 374.1300 | AlogP: 2.48 | #Rotatable Bonds: 7 |
| Polar Surface Area: 75.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.90 | CX Basic pKa: | CX LogP: 2.40 | CX LogD: 2.40 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.81 | Np Likeness Score: -1.83 |
References
| 1. Hirayama K, Aoki S, Nishikawa K, Matsumoto T, Wada K.. (2007) Identification of novel chemical inhibitors for ubiquitin C-terminal hydrolase-L3 by virtual screening., 15 (21): [PMID:17761421] [10.1016/j.bmc.2007.07.016] |
| 2. PubChem BioAssay data set, |
Source
Source(2):