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ID: ALA3105586
Max Phase: Preclinical
Molecular Formula: C22H24ClN3O2S
Molecular Weight: 393.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc2c(c1)c1c(sc3ccccc31)c(=O)n2CCCN(C)C.Cl
Standard InChI: InChI=1S/C22H23N3O2S.ClH/c1-14(26)23-15-9-10-18-17(13-15)20-16-7-4-5-8-19(16)28-21(20)22(27)25(18)12-6-11-24(2)3;/h4-5,7-10,13H,6,11-12H2,1-3H3,(H,23,26);1H
Standard InChI Key: HTMPXKNAIUHJLS-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: 393.51 | Molecular Weight (Monoisotopic): 393.1511 | AlogP: 4.28 | #Rotatable Bonds: 5 |
| Polar Surface Area: 54.34 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.30 | CX LogP: 2.93 | CX LogD: 1.04 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.55 | Np Likeness Score: -1.60 |
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):