| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA595251
Max Phase: Preclinical
Molecular Formula: C26H45NO
Molecular Weight: 387.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCNCC[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
Standard InChI: InChI=1S/C26H45NO/c1-5-15-27-16-12-18(2)22-8-9-23-21-7-6-19-17-20(28)10-13-25(19,3)24(21)11-14-26(22,23)4/h7,18-20,22-24,27-28H,5-6,8-17H2,1-4H3/t18-,19+,20+,22-,23+,24+,25+,26-/m1/s1
Standard InChI Key: WQHXMCZCMKJPHZ-QSNVUPPFSA-N
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: 387.65 | Molecular Weight (Monoisotopic): 387.3501 | AlogP: 5.95 | #Rotatable Bonds: 6 |
| Polar Surface Area: 32.26 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.75 | CX LogP: 5.26 | CX LogD: 2.27 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.44 | Np Likeness Score: 2.38 |
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):