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ID: ALA4101132
Max Phase: Preclinical
Molecular Formula: C12H7NO2S
Molecular Weight: 229.26
Molecule Type: Small molecule
Associated Items:
ID: ALA4101132
Max Phase: Preclinical
Molecular Formula: C12H7NO2S
Molecular Weight: 229.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1cc2c(s1)C(=O)c1ccccc1C2=O
Standard InChI: InChI=1S/C12H7NO2S/c13-9-5-8-10(14)6-3-1-2-4-7(6)11(15)12(8)16-9/h1-5H,13H2
Standard InChI Key: VQYIBJUQZQBLRG-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: 229.26 | Molecular Weight (Monoisotopic): 229.0197 | AlogP: 2.11 | #Rotatable Bonds: 0 |
Polar Surface Area: 60.16 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.17 | CX LogD: 2.17 |
Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.64 | Np Likeness Score: 0.22 |
1. Basoglu A, Dirkmann S, Zahedi Golpayegani N, Vortherms S, Tentrop J, Nowottnik D, Prinz H, Fröhlich R, Müller K.. (2017) Oxadiazole-substituted naphtho[2,3-b]thiophene-4,9-diones as potent inhibitors of keratinocyte hyperproliferation. Structure-activity relationships of the tricyclic quinone skeleton and the oxadiazole substituent., 134 [PMID:28410493] [10.1016/j.ejmech.2017.03.084] |
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