| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4228407
Max Phase: Preclinical
Molecular Formula: C14H22N2OS
Molecular Weight: 266.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1cnc(NC(=O)CCC2CCCCC2)s1
Standard InChI: InChI=1S/C14H22N2OS/c1-2-12-10-15-14(18-12)16-13(17)9-8-11-6-4-3-5-7-11/h10-11H,2-9H2,1H3,(H,15,16,17)
Standard InChI Key: YQMGQUOFDUCOEU-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: 266.41 | Molecular Weight (Monoisotopic): 266.1453 | AlogP: 4.00 | #Rotatable Bonds: 5 |
| Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.07 | CX Basic pKa: 0.45 | CX LogP: 4.39 | CX LogD: 4.31 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.87 | Np Likeness Score: -1.73 |
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):