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ID: ALA3105514
Max Phase: Preclinical
Molecular Formula: C19H19IN2OS
Molecular Weight: 323.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(=O)c2sc3ccccc3c2c2cc([N+](C)(C)C)ccc21.[I-]
Standard InChI: InChI=1S/C19H19N2OS.HI/c1-20-15-10-9-12(21(2,3)4)11-14(15)17-13-7-5-6-8-16(13)23-18(17)19(20)22;/h5-11H,1-4H3;1H/q+1;/p-1
Standard InChI Key: KJYHVXRLHNBYER-UHFFFAOYSA-M
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: 323.44 | Molecular Weight (Monoisotopic): 323.1213 | AlogP: 4.10 | #Rotatable Bonds: 1 |
| Polar Surface Area: 22.00 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.33 | CX LogD: -0.33 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.48 | Np Likeness Score: -0.59 |
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):