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ID: ALA3392606
Max Phase: Preclinical
Molecular Formula: C17H15NO3S
Molecular Weight: 313.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1
Standard InChI: InChI=1S/C17H15NO3S/c1-21-14-9-11-15(12-10-14)22(19,20)18-17-8-4-6-13-5-2-3-7-16(13)17/h2-12,18H,1H3
Standard InChI Key: KBIAXNFZLJUXNY-UHFFFAOYSA-N
Associated Targets(Human)
DNA polymerase iota 116820 Activities
DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Keap1/Nrf2 1722 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: 313.38 | Molecular Weight (Monoisotopic): 313.0773 | AlogP: 3.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.79 | CX Basic pKa: | CX LogP: 3.29 | CX LogD: 3.17 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.80 | Np Likeness Score: -1.28 |
References
| 1. PubChem BioAssay data set, |
| 2. Jain AD, Potteti H, Richardson BG, Kingsley L, Luciano JP, Ryuzoji AF, Lee H, Krunic A, Mesecar AD, Reddy SP, Moore TW.. (2015) Probing the structural requirements of non-electrophilic naphthalene-based Nrf2 activators., 103 [PMID:26363505] [10.1016/j.ejmech.2015.08.049] |
Source
Source(2):