| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2031154
Max Phase: Preclinical
Molecular Formula: C20H28O4
Molecular Weight: 332.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]12CC(O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)O
Standard InChI: InChI=1S/C20H28O4/c1-19-8-7-12(21)9-11(19)3-4-13-14-5-6-15(18(23)24)20(14,2)10-16(22)17(13)19/h9,13-17,22H,3-8,10H2,1-2H3,(H,23,24)/t13-,14-,15+,16?,17+,19-,20-/m0/s1
Standard InChI Key: XEFVQCSDIKHROY-JUVAONDESA-N
Associated Targets(non-human)
Star Steroidogenic acute regulatory protein, mitochondrial (6 Activities)
Molecule Features
| Natural Product: Yes | 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: 332.44 | Molecular Weight (Monoisotopic): 332.1988 | AlogP: 3.19 | #Rotatable Bonds: 1 |
| Polar Surface Area: 74.60 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.68 | CX Basic pKa: | CX LogP: 2.51 | CX LogD: -0.15 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.77 | Np Likeness Score: 2.47 |
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):