| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3087548
Max Phase: Preclinical
Molecular Formula: C14H10Cl2N2OS
Molecular Weight: 325.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccccc1
Standard InChI: InChI=1S/C14H10Cl2N2OS/c15-11-7-6-10(8-12(11)16)17-14(20)18-13(19)9-4-2-1-3-5-9/h1-8H,(H2,17,18,19,20)
Standard InChI Key: OUYWANSYAWDBTC-UHFFFAOYSA-N
Associated Targets(non-human)
Candida tropicalis 8381 Activities
Saccharomyces cerevisiae 19171 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Aspergillus flavus 8875 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Aspergillus niger 16508 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Urease 750 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 325.22 | Molecular Weight (Monoisotopic): 323.9891 | AlogP: 4.12 | #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: 10.01 | CX Basic pKa: | CX LogP: 4.82 | CX LogD: 4.82 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.82 | Np Likeness Score: -2.19 |
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):