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ID: ALA1450561
Max Phase: Preclinical
Molecular Formula: C14H11ClN2OS
Molecular Weight: 290.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC(=S)Nc1ccc(Cl)cc1)c1ccccc1
Standard InChI: InChI=1S/C14H11ClN2OS/c15-11-6-8-12(9-7-11)16-14(19)17-13(18)10-4-2-1-3-5-10/h1-9H,(H2,16,17,18,19)
Standard InChI Key: IZEIGTLVMJBUQC-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 64692 Activities
Ras-related protein Rab-9A 22488 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Niemann-Pick C1 protein 18985 Activities
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Neuropeptide S receptor 15785 Activities
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Beta-2 adrenergic receptor 11824 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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HEK293 82097 Activities
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Epoxide hydrolase 1 644 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Associated Targets(non-human)
Saccharomyces cerevisiae 19171 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Thioredoxin glutathione reductase 28579 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Candida tropicalis 8381 Activities
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Aspergillus flavus 8875 Activities
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Aspergillus niger 16508 Activities
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Urease 750 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: 290.78 | Molecular Weight (Monoisotopic): 290.0281 | AlogP: 3.47 | #Rotatable Bonds: 2 |
| Polar Surface Area: 41.13 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.17 | CX Basic pKa: | CX LogP: 4.21 | CX LogD: 4.21 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.83 | Np Likeness Score: -2.09 |
References
| 1. PubChem BioAssay data set, |
| 2. Shen W, Fang Y, Tong A, Zhu Q. (2012) Synthesis and structureactivity relationship of acylthiourea derivatives as inhibitors of microsomal epoxide hydrolase, 21 (12): [10.1007/s00044-011-9953-1] |
| 3. Rauf MK, Talib A, Badshah A, Zaib S, Shoaib K, Shahid M, Flörke U, Imtiaz-ud-Din, Iqbal J.. (2013) Solution-phase microwave assisted parallel synthesis of N,N'-disubstituted thioureas derived from benzoic acid: biological evaluation and molecular docking studies., 70 [PMID:24185379] [10.1016/j.ejmech.2013.10.012] |
Source
Source(2):