| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2048317
Max Phase: Preclinical
Molecular Formula: C25H42OS
Molecular Weight: 390.68
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 25-Thia-27-norcholesterol
Synonyms from Alternative Forms(1):
Canonical SMILES: CSCCC[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/C25H42OS/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/h7,17,19-23,26H,5-6,8-16H2,1-4H3/t17-,19+,20+,21-,22+,23+,24+,25-/m1/s1
Standard InChI Key: NETDXJRMXDYWAD-NMQWMWRVSA-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: 390.68 | Molecular Weight (Monoisotopic): 390.2956 | AlogP: 6.71 | #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: 6.14 | CX LogD: 6.14 |
| Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.42 | Np Likeness Score: 2.40 |
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):