| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2031152
Max Phase: Preclinical
Molecular Formula: C25H38O5
Molecular Weight: 418.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC(O)[C@H]([C@H](C)OC(C)=O)[C@@]4(C)CC[C@@H]32)C1
Standard InChI: InChI=1S/C25H38O5/c1-14(29-15(2)26)23-22(28)13-21-19-7-6-17-12-18(30-16(3)27)8-10-24(17,4)20(19)9-11-25(21,23)5/h6,14,18-23,28H,7-13H2,1-5H3/t14-,18-,19+,20-,21-,22?,23-,24-,25-/m0/s1
Standard InChI Key: QPYHJLGJPROCQR-RBCUHZIASA-N
Associated Targets(non-human)
Star Steroidogenic acute regulatory protein, mitochondrial (6 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: 418.57 | Molecular Weight (Monoisotopic): 418.2719 | AlogP: 4.42 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.91 | CX LogD: 2.91 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.54 | Np Likeness Score: 2.60 |
References
| 1. Akula N, Midzak A, Lecanu L, Papadopoulos V.. (2012) Identification of small-molecule inhibitors of the steroidogenic acute regulatory protein (STARD1) by structure-based design., 22 (12): [PMID:22575868] [10.1016/j.bmcl.2012.04.058] |
Source
Source(1):