| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3273565
Max Phase: Preclinical
Molecular Formula: C21H27NO2S
Molecular Weight: 357.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CC[C@@H](c2ccoc2)N2C(O)[C@@](C)(Sc3ccccc3)CC[C@@H]12
Standard InChI: InChI=1S/C21H27NO2S/c1-15-8-9-19(16-11-13-24-14-16)22-18(15)10-12-21(2,20(22)23)25-17-6-4-3-5-7-17/h3-7,11,13-15,18-20,23H,8-10,12H2,1-2H3/t15-,18+,19+,20?,21+/m1/s1
Standard InChI Key: PHSSBJXUSNSDRM-HFMUTEJQSA-N
Associated Targets(non-human)
Histoplasma capsulatum 403 Activities
Blastomyces dermatitidis 113 Activities
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Trichophyton rubrum 3646 Activities
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Sporotrichum 7 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 357.52 | Molecular Weight (Monoisotopic): 357.1763 | AlogP: 5.08 | #Rotatable Bonds: 3 |
| Polar Surface Area: 36.61 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.80 | CX Basic pKa: 7.85 | CX LogP: 4.89 | CX LogD: 4.31 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.83 | Np Likeness Score: 1.28 |
References
| 1. LaLonde RT, Tsai AI, Wang CJ, Wong C, Lee G.. (1976) Preparation and in vitro antifungal activities of some quinolizidine derived hemiaminals and beta-tert-amino sulfides., 19 (2): [PMID:1249801] [10.1021/jm00224a004] |
Source
Source(1):