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ID: ALA3199687
Max Phase: Preclinical
Molecular Formula: C20H18N2O5S
Molecular Weight: 398.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(Cn2ccs/c2=N\C(=O)COC(=O)c2ccc(O)cc2O)cc1
Standard InChI: InChI=1S/C20H18N2O5S/c1-13-2-4-14(5-3-13)11-22-8-9-28-20(22)21-18(25)12-27-19(26)16-7-6-15(23)10-17(16)24/h2-10,23-24H,11-12H2,1H3/b21-20-
Standard InChI Key: AIIGKHQHTPRBST-MRCUWXFGSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Sentrin-specific protease 8 1687 Activities
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Sentrin-specific protease 7 1073 Activities
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Sentrin-specific protease 6 1074 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Caspase-3 3632 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 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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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 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
| 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: 398.44 | Molecular Weight (Monoisotopic): 398.0936 | AlogP: 2.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 101.12 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.57 | CX Basic pKa: 0.33 | CX LogP: 4.25 | CX LogD: 4.22 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.64 | Np Likeness Score: -1.14 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):