| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4226808
Max Phase: Preclinical
Molecular Formula: C23H30N2OS
Molecular Weight: 382.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCC1CCCCC1)Nc1ncc(Cc2cccc3c2CCCC3)s1
Standard InChI: InChI=1S/C23H30N2OS/c26-22(14-13-17-7-2-1-3-8-17)25-23-24-16-20(27-23)15-19-11-6-10-18-9-4-5-12-21(18)19/h6,10-11,16-17H,1-5,7-9,12-15H2,(H,24,25,26)
Standard InChI Key: JZHDWWOLRXANAV-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
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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: 382.57 | Molecular Weight (Monoisotopic): 382.2079 | AlogP: 5.91 | #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: 0.22 | CX LogP: 6.98 | CX LogD: 6.89 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.67 | Np Likeness Score: -1.13 |
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):