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ID: ALA1096926
Max Phase: Preclinical
Molecular Formula: C13H14N4S
Molecular Weight: 258.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)C(=S)N/N=C/c1ccc2ccccc2n1
Standard InChI: InChI=1S/C13H14N4S/c1-17(2)13(18)16-14-9-11-8-7-10-5-3-4-6-12(10)15-11/h3-9H,1-2H3,(H,16,18)/b14-9+
Standard InChI Key: KQMMLQQHWDVXNI-NTEUORMPSA-N
Associated Targets(Human)
DNA topoisomerase II alpha 6317 Activities
A549 127892 Activities
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KB 17409 Activities
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MCF7 126967 Activities
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MDA-MB-435 38290 Activities
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MKN-45 2102 Activities
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Bel-7402 4577 Activities
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HCT-116 91556 Activities
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NCI-H23 49055 Activities
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K562 73714 Activities
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LoVo 4724 Activities
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MDA-MB-231 73002 Activities
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MKN-28 466 Activities
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HeLa 62764 Activities
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A-375 9258 Activities
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U-937 7138 Activities
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SMMC-7721 5516 Activities
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HT-29 80576 Activities
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HL-60 67320 Activities
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SGC-7901 2773 Activities
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DNA topoisomerase I 7553 Activities
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SK-N-MC 815 Activities
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NHDF 1164 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
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CCRF S-180 1031 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: 258.35 | Molecular Weight (Monoisotopic): 258.0939 | AlogP: 2.00 | #Rotatable Bonds: 2 |
| Polar Surface Area: 40.52 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.85 | CX Basic pKa: 2.42 | CX LogP: 2.94 | CX LogD: 2.94 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.51 | Np Likeness Score: -1.71 |
References
| 1. Huang H, Chen Q, Ku X, Meng L, Lin L, Wang X, Zhu C, Wang Y, Chen Z, Li M, Jiang H, Chen K, Ding J, Liu H.. (2010) A series of alpha-heterocyclic carboxaldehyde thiosemicarbazones inhibit topoisomerase IIalpha catalytic activity., 53 (8): [PMID:20353152] [10.1021/jm9014394] |
| 2. Serda M, Kalinowski DS, Mrozek-Wilczkiewicz A, Musiol R, Szurko A, Ratuszna A, Pantarat N, Kovacevic Z, Merlot AM, Richardson DR, Polanski J.. (2012) Synthesis and characterization of quinoline-based thiosemicarbazones and correlation of cellular iron-binding efficacy to anti-tumor efficacy., 22 (17): [PMID:22858101] [10.1016/j.bmcl.2012.07.030] |
Source
Source(1):