ID: ALA3765668
Chembl Id: CHEMBL3765668
PubChem CID: 127029009
Max Phase: Preclinical
Molecular Formula: C16H9ClN2O3S
Molecular Weight: 344.78
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1noc(-c2cc3c(s2)C(=O)c2c(Cl)cccc2C3=O)n1
Standard InChI: InChI=1S/C16H9ClN2O3S/c1-2-11-18-16(22-19-11)10-6-8-13(20)7-4-3-5-9(17)12(7)14(21)15(8)23-10/h3-6H,2H2,1H3
Standard InChI Key: GUGSGBABOXQXBG-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 344.78 | Molecular Weight (Monoisotopic): 344.0022 | AlogP: 3.79 | #Rotatable Bonds: 2 |
| Polar Surface Area: 73.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.04 | CX LogD: 4.04 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.55 | Np Likeness Score: -1.10 |
| 1. Lindenschmidt C, Krane D, Vortherms S, Hilbig L, Prinz H, Müller K.. (2016) 8-Halo-substituted naphtho[2,3-b]thiophene-4,9-diones as redox-active inhibitors of keratinocyte hyperproliferation with reduced membrane-damaging properties., 110 [PMID:26840368] [10.1016/j.ejmech.2016.01.040] |
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