ID: ALA2028662
Chembl Id: CHEMBL2028662
PubChem CID: 21125902
Max Phase: Preclinical
Molecular Formula: C26H44OS
Molecular Weight: 404.70
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)CCS[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C26H44OS/c1-17(2)12-15-28-18(3)22-8-9-23-21-7-6-19-16-20(27)10-13-25(19,4)24(21)11-14-26(22,23)5/h6,17-18,20-24,27H,7-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,25-,26+/m0/s1
Standard InChI Key: LHCQLAFJKZXZJJ-MJHCCXMASA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 404.70 | Molecular Weight (Monoisotopic): 404.3113 | AlogP: 7.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 6.42 | CX LogD: 6.42 |
| Aromatic Rings: ┄ | Heavy Atoms: 28 | QED Weighted: 0.49 | Np Likeness Score: 1.99 |
| 1. Fontana E, Dansette PM, Poli SM.. (2005) Cytochrome p450 enzymes mechanism based inhibitors: common sub-structures and reactivity., 6 (1): [PMID:16248836] [10.2174/138920005774330639] |
Source(1):
