| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2031153
Max Phase: Preclinical
Molecular Formula: C27H34F2O3
Molecular Weight: 444.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C/c1ccc(OC(F)F)cc1)[C@@H]2O
Standard InChI: InChI=1S/C27H34F2O3/c1-26-11-9-19(30)15-18(26)5-8-21-22(26)10-12-27(2)23(21)14-17(24(27)31)13-16-3-6-20(7-4-16)32-25(28)29/h3-7,13,19,21-25,30-31H,8-12,14-15H2,1-2H3/b17-13-/t19-,21+,22-,23-,24-,26-,27-/m0/s1
Standard InChI Key: KUZBETODCMAEND-JFXCOIFGSA-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: 444.56 | Molecular Weight (Monoisotopic): 444.2476 | AlogP: 5.97 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.27 | CX LogD: 5.27 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.57 | Np Likeness Score: 1.22 |
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):