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ID: ALA1736794
Max Phase: Preclinical
Molecular Formula: C19H18N4O2S
Molecular Weight: 366.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(CNC(=O)CSc2ccc(-c3ccccn3)nn2)c1
Standard InChI: InChI=1S/C19H18N4O2S/c1-25-15-6-4-5-14(11-15)12-21-18(24)13-26-19-9-8-17(22-23-19)16-7-2-3-10-20-16/h2-11H,12-13H2,1H3,(H,21,24)
Standard InChI Key: PSCCVPKCJHKNDK-UHFFFAOYSA-N
Associated Targets(Human)
KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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HEK293 (82097 Activities)
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SNCA Tchem Alpha-synuclein (10960 Activities)
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Associated Targets(non-human)
NS1 Nonstructural protein 1 (33327 Activities)
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HSP40, subfamily A, putative (505 Activities)
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Plasmodium falciparum (966862 Activities)
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SKN7 Transcription factor SKN7 (365 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: 366.45 | Molecular Weight (Monoisotopic): 366.1150 | AlogP: 2.96 | #Rotatable Bonds: 7 |
| Polar Surface Area: 77.00 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.60 | CX LogP: 2.35 | CX LogD: 2.35 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.65 | Np Likeness Score: -1.92 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):