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ID: ALA1556971
Max Phase: Preclinical
Molecular Formula: C24H22N2O5S
Molecular Weight: 450.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2ccc3c(c2)OCO3)cc1
Standard InChI: InChI=1S/C24H22N2O5S/c1-16-6-9-20(10-7-16)32(28,29)26-14-18-5-3-2-4-17(18)12-21(26)24(27)25-19-8-11-22-23(13-19)31-15-30-22/h2-11,13,21H,12,14-15H2,1H3,(H,25,27)
Standard InChI Key: GVRDUCCDVVFFCB-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
Microtubule-associated protein tau 95507 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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DNA polymerase beta 23632 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Cellular tumor antigen p53 48468 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 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 polymerase eta 21678 Activities
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DNA polymerase kappa 8653 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Genome polyprotein 95 Activities
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Cruzipain 33337 Activities
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Nuclear receptor ROR-gamma 89407 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: 450.52 | Molecular Weight (Monoisotopic): 450.1249 | AlogP: 3.48 | #Rotatable Bonds: 4 |
| Polar Surface Area: 84.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.54 | CX Basic pKa: | CX LogP: 4.05 | CX LogD: 4.05 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.66 | Np Likeness Score: -1.43 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):