| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA596150
Max Phase: Preclinical
Molecular Formula: C27H47IOS
Molecular Weight: 419.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C)[S+](C)C[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.[I-]
Standard InChI: InChI=1S/C27H47OS.HI/c1-7-19(3)29(6)17-18(2)23-10-11-24-22-9-8-20-16-21(28)12-14-26(20,4)25(22)13-15-27(23,24)5;/h9,18-21,23-25,28H,7-8,10-17H2,1-6H3;1H/q+1;/p-1/t18-,19?,20+,21+,23-,24+,25+,26+,27-,29?;/m1./s1
Standard InChI Key: AQVRIAXECCTILR-APYATHRJSA-M
Associated Targets(non-human)
Yarrowia lipolytica 267 Activities
Sterol 24-C-methyltransferase 93 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: 419.74 | Molecular Weight (Monoisotopic): 419.3342 | AlogP: 6.61 | #Rotatable Bonds: 5 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.11 | CX LogD: 5.11 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.39 | Np Likeness Score: 2.25 |
References
| 1. Renard D, Perruchon J, Giera M, Müller J, Bracher F.. (2009) Side chain azasteroids and thiasteroids as sterol methyltransferase inhibitors in ergosterol biosynthesis., 17 (23): [PMID:19833521] [10.1016/j.bmc.2009.09.037] |
Source
Source(1):