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ID: ALA1496206
Max Phase: Preclinical
Molecular Formula: C23H22N4O4S
Molecular Weight: 450.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(NC(=O)C(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c2ccccc2)n1
Standard InChI: InChI=1S/C23H22N4O4S/c1-15-6-5-9-20(24-15)26-23(29)22(16-7-3-2-4-8-16)27-32(30,31)18-11-12-19-17(14-18)10-13-21(28)25-19/h2-9,11-12,14,22,27H,10,13H2,1H3,(H,25,28)(H,24,26,29)
Standard InChI Key: YEBLOOMLLXVGIC-UHFFFAOYSA-N
Associated Targets(Human)
TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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PABPC1 Tbio Polyadenylate-binding protein 1 (2615 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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Associated Targets(non-human)
NS1 Nonstructural protein 1 (33327 Activities)
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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: 450.52 | Molecular Weight (Monoisotopic): 450.1362 | AlogP: 2.93 | #Rotatable Bonds: 6 |
| Polar Surface Area: 117.26 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.13 | CX Basic pKa: 4.75 | CX LogP: 2.70 | CX LogD: 2.70 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.53 | Np Likeness Score: -1.63 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):