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ID: ALA3105516
Max Phase: Preclinical
Molecular Formula: C15H10N2OS
Molecular Weight: 266.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc2[nH]c(=O)c3sc4ccccc4c3c2c1
Standard InChI: InChI=1S/C15H10N2OS/c16-8-5-6-11-10(7-8)13-9-3-1-2-4-12(9)19-14(13)15(18)17-11/h1-7H,16H2,(H,17,18)
Standard InChI Key: OADRETFMGNDTQX-UHFFFAOYSA-N
Associated Targets(Human)
DNA topoisomerase II alpha 6317 Activities
DNA topoisomerase I 7553 Activities
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MCF7 126967 Activities
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HCT-116 91556 Activities
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Associated Targets(non-human)
DNA 1199 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
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Properties
| Molecular Weight: 266.32 | Molecular Weight (Monoisotopic): 266.0514 | AlogP: 3.48 | #Rotatable Bonds: 0 |
| Polar Surface Area: 58.88 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.63 | CX LogP: 2.92 | CX LogD: 2.92 |
| Aromatic Rings: 4 | Heavy Atoms: 19 | QED Weighted: 0.48 | Np Likeness Score: -0.88 |
References
| 1. Aleksić M, Bertoša B, Nhili R, Depauw S, Martin-Kleiner I, David-Cordonnier MH, Tomić S, Kralj M, Karminski-Zamola G.. (2014) Anilides and quinolones with nitrogen-bearing substituents from benzothiophene and thienothiophene series: synthesis, photochemical synthesis, cytostatic evaluation, 3D-derived QSAR analysis and DNA-binding properties., 71 [PMID:24334150] [10.1016/j.ejmech.2013.11.010] |
Source
Source(1):