| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA489926
Max Phase: Preclinical
Molecular Formula: C18H20O3
Molecular Weight: 284.36
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 11-Ketoestrone
Synonyms from Alternative Forms(1):
Canonical SMILES: C[C@]12CC(=O)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O
Standard InChI: InChI=1S/C18H20O3/c1-18-9-15(20)17-12-5-3-11(19)8-10(12)2-4-13(17)14(18)6-7-16(18)21/h3,5,8,13-14,17,19H,2,4,6-7,9H2,1H3/t13-,14-,17+,18-/m0/s1
Standard InChI Key: WKUQOYYYFVBROI-ZZCKCESHSA-N
Associated Targets(non-human)
Lanosterol 14-alpha demethylase 36 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: 284.36 | Molecular Weight (Monoisotopic): 284.1412 | AlogP: 3.00 | #Rotatable Bonds: 0 |
| Polar Surface Area: 54.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.59 | CX Basic pKa: | CX LogP: 3.39 | CX LogD: 3.38 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.80 | Np Likeness Score: 1.97 |
References
| 1. Podust LM, von Kries JP, Eddine AN, Kim Y, Yermalitskaya LV, Kuehne R, Ouellet H, Warrier T, Alteköster M, Lee JS, Rademann J, Oschkinat H, Kaufmann SH, Waterman MR.. (2007) Small-molecule scaffolds for CYP51 inhibitors identified by high-throughput screening and defined by X-ray crystallography., 51 (11): [PMID:17846131] [10.1128/aac.00311-07] |
Source
Source(1):