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ID: ALA1366006
Max Phase: Preclinical
Molecular Formula: C16H16N4O4S
Molecular Weight: 360.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(-c2nnc(SCC(=O)Nc3cc(C)on3)o2)cc1
Standard InChI: InChI=1S/C16H16N4O4S/c1-3-22-12-6-4-11(5-7-12)15-18-19-16(23-15)25-9-14(21)17-13-8-10(2)24-20-13/h4-8H,3,9H2,1-2H3,(H,17,20,21)
Standard InChI Key: FMLGUGPNWUFHLZ-UHFFFAOYSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
SMN1 Tchem Survival motor neuron protein (34246 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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PKM Tchem Pyruvate kinase isozymes M1/M2 (14841 Activities)
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RXFP1 Tchem Relaxin receptor 1 (6345 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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GMNN Tbio Geminin (128009 Activities)
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ERG Tbio Transcriptional regulator ERG (5589 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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Associated Targets(non-human)
Impa1 Inositol monophosphatase 1 (16203 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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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
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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: 360.40 | Molecular Weight (Monoisotopic): 360.0892 | AlogP: 3.16 | #Rotatable Bonds: 7 |
| Polar Surface Area: 103.28 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.91 | CX Basic pKa: | CX LogP: 2.25 | CX LogD: 2.24 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.64 | Np Likeness Score: -2.81 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):