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ID: ALA3392553
Max Phase: Preclinical
Molecular Formula: C20H17ClFN3O3S
Molecular Weight: 433.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(C)c1NC(=O)c1nc(S(=O)(=O)Cc2ccccc2F)ncc1Cl
Standard InChI: InChI=1S/C20H17ClFN3O3S/c1-12-6-5-7-13(2)17(12)24-19(26)18-15(21)10-23-20(25-18)29(27,28)11-14-8-3-4-9-16(14)22/h3-10H,11H2,1-2H3,(H,24,26)
Standard InChI Key: HSKVBEJNFXHANG-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
Mothers against decapentaplegic homolog 3 68039 Activities
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Vitamin D receptor 26531 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Thioredoxin reductase 1, cytoplasmic 45279 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: 433.89 | Molecular Weight (Monoisotopic): 433.0663 | AlogP: 4.11 | #Rotatable Bonds: 5 |
| Polar Surface Area: 89.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.02 | CX Basic pKa: | CX LogP: 4.70 | CX LogD: 4.70 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.61 | Np Likeness Score: -2.09 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):