| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3137902
Max Phase: Preclinical
Molecular Formula: C34H53FO
Molecular Weight: 496.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](Cc5ccc(F)cc5)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C34H53FO/c1-22(2)7-6-8-23(3)28-15-16-29-26-13-14-30-27(21-24-9-11-25(35)12-10-24)32(36)18-20-34(30,5)31(26)17-19-33(28,29)4/h9-12,22-23,26-32,36H,6-8,13-21H2,1-5H3/t23-,26+,27+,28-,29+,30+,31+,32+,33-,34+/m1/s1
Standard InChI Key: XBFYWAPHHGJTKT-PRYSFELPSA-N
Associated Targets(non-human)
Cricetinae gen. sp. 3197 Activities
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: 496.80 | Molecular Weight (Monoisotopic): 496.4080 | AlogP: 9.08 | #Rotatable Bonds: 7 |
| 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: 9.60 | CX LogD: 9.60 |
| Aromatic Rings: 1 | Heavy Atoms: 36 | QED Weighted: 0.40 | Np Likeness Score: 1.57 |
References
| 1. Lin HS, Rampersaud AA, Archer RA, Pawlak JM, Beavers LS, Schmidt RJ, Kauffman RF, Bensch WR, Bumol TF, Apelgren LD.. (1995) Synthesis and biological evaluation of a new series of sterols as potential hypocholesterolemic agents., 38 (2): [PMID:7830271] [10.1021/jm00002a010] |
Source
Source(1):