| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2048327
Max Phase: Preclinical
Molecular Formula: C25H40OS
Molecular Weight: 388.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C25H40OS/c1-17(6-5-15-27-4)21-9-10-22-20-8-7-18-16-19(26)11-13-24(18,2)23(20)12-14-25(21,22)3/h16-17,20-23H,5-15H2,1-4H3/t17-,20+,21-,22+,23+,24+,25-/m1/s1
Standard InChI Key: KQWZVOYEUWXTLN-XBCZOFBYSA-N
Associated Targets(non-human)
Putative cytochrome P450 125 56 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: 388.66 | Molecular Weight (Monoisotopic): 388.2800 | AlogP: 6.91 | #Rotatable Bonds: 5 |
| Polar Surface Area: 17.07 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.71 | CX LogD: 6.71 |
| Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.48 | Np Likeness Score: 2.08 |
References
| 1. Johnston JB, Singh AA, Clary AA, Chen CK, Hayes PY, Chow S, De Voss JJ, Ortiz de Montellano PR.. (2012) Substrate analog studies of the ω-regiospecificity of Mycobacterium tuberculosis cholesterol metabolizing cytochrome P450 enzymes CYP124A1, CYP125A1 and CYP142A1., 20 (13): [PMID:22647881] [10.1016/j.bmc.2012.05.003] |
Source
Source(1):