| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4227462
Max Phase: Preclinical
Molecular Formula: C20H21N3OS
Molecular Weight: 351.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ncc(Cc2ccnc3ccccc23)s1)C1CCCCC1
Standard InChI: InChI=1S/C20H21N3OS/c24-19(14-6-2-1-3-7-14)23-20-22-13-16(25-20)12-15-10-11-21-18-9-5-4-8-17(15)18/h4-5,8-11,13-14H,1-3,6-7,12H2,(H,22,23,24)
Standard InChI Key: ULJGBKVTAWNQKY-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: 351.48 | Molecular Weight (Monoisotopic): 351.1405 | AlogP: 4.80 | #Rotatable Bonds: 4 |
| 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: 8.01 | CX Basic pKa: 4.51 | CX LogP: 5.05 | CX LogD: 4.96 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.73 | Np Likeness Score: -1.69 |
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):