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ID: ALA2369209
Max Phase: Preclinical
Molecular Formula: C16H14N4O4S
Molecular Weight: 358.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(Cn2c(O)c(/N=N/C(=N)S)c3ccccc32)o1
Standard InChI: InChI=1S/C16H14N4O4S/c1-23-15(22)12-7-6-9(24-12)8-20-11-5-3-2-4-10(11)13(14(20)21)18-19-16(17)25/h2-7,21H,8H2,1H3,(H2,17,25)/b19-18+
Standard InChI Key: HEUOJDPWPMGZFR-VHEBQXMUSA-N
Associated Targets(Human)
ATP-dependent DNA helicase Q1 5575 Activities
Lysine-specific demethylase 4A 52245 Activities
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Ubiquitin-conjugating enzyme E2 N 1570 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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DNA polymerase eta 21678 Activities
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DNA polymerase kappa 8653 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Parathyroid hormone receptor 47172 Activities
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Muscleblind-like protein 1 34431 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Bcl-2-related protein A1 724 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
| 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: 358.38 | Molecular Weight (Monoisotopic): 358.0736 | AlogP: 3.72 | #Rotatable Bonds: 4 |
| Polar Surface Area: 113.17 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.84 | CX Basic pKa: 2.63 | CX LogP: 3.48 | CX LogD: 2.47 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.22 | Np Likeness Score: -0.95 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):