| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4227845
Max Phase: Preclinical
Molecular Formula: C18H23N3OS
Molecular Weight: 329.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCC1CCCCC1)Nc1ncc(Cc2ccccn2)s1
Standard InChI: InChI=1S/C18H23N3OS/c22-17(10-9-14-6-2-1-3-7-14)21-18-20-13-16(23-18)12-15-8-4-5-11-19-15/h4-5,8,11,13-14H,1-3,6-7,9-10,12H2,(H,20,21,22)
Standard InChI Key: FATHCVKRQAJKCT-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: 329.47 | Molecular Weight (Monoisotopic): 329.1562 | AlogP: 4.43 | #Rotatable Bonds: 6 |
| Polar Surface Area: 54.88 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.03 | CX Basic pKa: 4.58 | CX LogP: 4.18 | CX LogD: 4.09 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.85 | Np Likeness Score: -1.84 |
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):