| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4228173
Max Phase: Preclinical
Molecular Formula: C19H20N2OS2
Molecular Weight: 356.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ncc(Cc2cccc3ccsc23)s1)C1CCCCC1
Standard InChI: InChI=1S/C19H20N2OS2/c22-18(14-5-2-1-3-6-14)21-19-20-12-16(24-19)11-15-8-4-7-13-9-10-23-17(13)15/h4,7-10,12,14H,1-3,5-6,11H2,(H,20,21,22)
Standard InChI Key: JAGBYRKHFNSYHB-UHFFFAOYSA-N
Associated Targets(non-human)
Histoplasma capsulatum 403 Activities
Cryptococcus neoformans 21258 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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P388D1 38 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 356.52 | Molecular Weight (Monoisotopic): 356.1017 | AlogP: 5.47 | #Rotatable Bonds: 4 |
| Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.01 | CX Basic pKa: 0.20 | CX LogP: 5.77 | CX LogD: 5.68 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.67 | Np Likeness Score: -2.05 |
References
| 1. Ishita K, Stefanopoulos S, Khalil A, Cheng X, Tjarks W, Rappleye CA.. (2018) Synthesis and biological evaluation of aminothiazoles against Histoplasma capsulatum and Cryptococcus neoformans., 26 (9): [PMID:29580849] [10.1016/j.bmc.2018.01.024] |
Source
Source(1):