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ID: ALA3087550
Max Phase: Preclinical
Molecular Formula: C14H8Cl4N2OS
Molecular Weight: 394.11
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC(=S)Nc1c(Cl)c(Cl)cc(Cl)c1Cl)c1ccccc1
Standard InChI: InChI=1S/C14H8Cl4N2OS/c15-8-6-9(16)11(18)12(10(8)17)19-14(22)20-13(21)7-4-2-1-3-5-7/h1-6H,(H2,19,20,21,22)
Standard InChI Key: JFGOTRURINYVOS-UHFFFAOYSA-N
Associated Targets(non-human)
Candida tropicalis 8381 Activities
Saccharomyces cerevisiae 19171 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 394.11 | Molecular Weight (Monoisotopic): 391.9111 | AlogP: 5.43 | #Rotatable Bonds: 2 |
| Polar Surface Area: 41.13 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.74 | CX Basic pKa: | CX LogP: 6.03 | CX LogD: 6.02 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.53 | Np Likeness Score: -1.48 |
References
| 1. 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(1):