| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1819427
Max Phase: Preclinical
Molecular Formula: C28H37NO3
Molecular Weight: 435.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H](c5ccccn5)[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1
Standard InChI: InChI=1S/C28H37NO3/c1-17(30)26-22(25-7-5-6-14-29-25)16-24-21-9-8-19-15-20(32-18(2)31)10-12-27(19,3)23(21)11-13-28(24,26)4/h5-8,14,20-24,26H,9-13,15-16H2,1-4H3/t20-,21+,22-,23-,24-,26-,27-,28-/m0/s1
Standard InChI Key: JWUZFJVUISWUCA-CJESEYNQSA-N
Associated Targets(non-human)
Candida albicans (78123 Activities)
Cryptococcus neoformans (21258 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Benjaminiella poitrasii (79 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Yarrowia lipolytica (267 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Fusarium oxysporum (3998 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Escherichia coli (133304 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Staphylococcus aureus (210822 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: 435.61 | Molecular Weight (Monoisotopic): 435.2773 | AlogP: 5.87 | #Rotatable Bonds: 3 |
| Polar Surface Area: 56.26 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.46 | CX LogP: 4.36 | CX LogD: 4.36 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.44 | Np Likeness Score: 1.60 |
References
| 1. Shingate BB, Hazra BG, Salunke DB, Pore VS, Shirazi F, Deshpande MV.. (2011) Stereoselective synthesis and antimicrobial activity of steroidal C-20 tertiary alcohols with thiazole/pyridine side chain., 46 (9): [PMID:21664730] [10.1016/j.ejmech.2011.05.032] |
Source
Source(1):