The store will not work correctly when cookies are disabled.
ID: ALA1974674
Max Phase: Preclinical
Molecular Formula: C14H9Cl3N2OS
Molecular Weight: 359.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC(=S)Nc1c(Cl)cc(Cl)cc1Cl)c1ccccc1
Standard InChI: InChI=1S/C14H9Cl3N2OS/c15-9-6-10(16)12(11(17)7-9)18-14(21)19-13(20)8-4-2-1-3-5-8/h1-7H,(H2,18,19,20,21)
Standard InChI Key: HFEXTAKSAJFCKR-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 359.67 | Molecular Weight (Monoisotopic): 357.9501 | AlogP: 4.77 | #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: 9.87 | CX Basic pKa: | CX LogP: 5.42 | CX LogD: 5.42 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.76 | Np Likeness Score: -1.86 |
References
| 1. PubChem BioAssay data set, |
| 2. 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] |
