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ID: ALA1980384
Max Phase: Preclinical
Molecular Formula: C19H17N3O7S2
Molecular Weight: 463.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)Oc2cccc(/C=N/NC3=NC(=O)C(CC(=O)O)S3)c2)cc1
Standard InChI: InChI=1S/C19H17N3O7S2/c1-28-13-5-7-15(8-6-13)31(26,27)29-14-4-2-3-12(9-14)11-20-22-19-21-18(25)16(30-19)10-17(23)24/h2-9,11,16H,10H2,1H3,(H,23,24)(H,21,22,25)/b20-11+
Standard InChI Key: QGRISHUEGBRCRW-RGVLZGJSSA-N
Associated Targets(Human)
Aldehyde dehydrogenase 1A1 77053 Activities
Microtubule-associated protein tau 95507 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 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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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 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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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Calpain 2 1172 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 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: 463.49 | Molecular Weight (Monoisotopic): 463.0508 | AlogP: 1.86 | #Rotatable Bonds: 8 |
| Polar Surface Area: 143.72 | Molecular Species: ACID | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.46 | CX Basic pKa: 1.57 | CX LogP: 2.39 | CX LogD: -1.61 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.34 | Np Likeness Score: -1.17 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):