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ID: ALA1724295
Max Phase: Preclinical
Molecular Formula: C21H25ClFN3O5S
Molecular Weight: 485.97
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)CN(C)Cc2c(F)cccc2Cl)cc1S(=O)(=O)N1CCOCC1
Standard InChI: InChI=1S/C21H25ClFN3O5S/c1-25(13-16-17(22)4-3-5-18(16)23)14-21(27)24-15-6-7-19(30-2)20(12-15)32(28,29)26-8-10-31-11-9-26/h3-7,12H,8-11,13-14H2,1-2H3,(H,24,27)
Standard InChI Key: ATXIRTYVILDQPJ-UHFFFAOYSA-N
Associated Targets(Human)
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
VDR Tclin Vitamin D receptor (26531 Activities)
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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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HEK293 (82097 Activities)
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WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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Associated Targets(non-human)
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: 485.97 | Molecular Weight (Monoisotopic): 485.1187 | AlogP: 2.58 | #Rotatable Bonds: 8 |
| Polar Surface Area: 88.18 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.40 | CX Basic pKa: 5.04 | CX LogP: 2.25 | CX LogD: 2.25 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.62 | Np Likeness Score: -2.61 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):