| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3394553
Max Phase: Preclinical
Molecular Formula: C19H24N2OS
Molecular Weight: 328.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCC1CCCCC1)Nc1ncc(Cc2ccccc2)s1
Standard InChI: InChI=1S/C19H24N2OS/c22-18(12-11-15-7-3-1-4-8-15)21-19-20-14-17(23-19)13-16-9-5-2-6-10-16/h2,5-6,9-10,14-15H,1,3-4,7-8,11-13H2,(H,20,21,22)
Standard InChI Key: ITLNLKAWTBJEQP-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
Associated Targets(non-human)
Cryptococcus neoformans 21258 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Histoplasma capsulatum 403 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
P388D1 38 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: 328.48 | Molecular Weight (Monoisotopic): 328.1609 | AlogP: 5.03 | #Rotatable Bonds: 6 |
| Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.05 | CX Basic pKa: 0.23 | CX LogP: 5.52 | CX LogD: 5.44 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.81 | Np Likeness Score: -1.49 |
References
| 1. Khalil A, Edwards JA, Rappleye CA, Tjarks W.. (2015) Design, synthesis, and biological evaluation of aminothiazole derivatives against the fungal pathogens Histoplasma capsulatum and Cryptococcus neoformans., 23 (3): [PMID:25543205] [10.1016/j.bmc.2014.12.006] |
| 2. 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):