| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1078664
Max Phase: Preclinical
Molecular Formula: C27H46N2O2
Molecular Weight: 430.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCN(C=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C27H46N2O2/c1-5-6-7-8-9-18-29(19-30)24-13-11-21-20-10-12-23-26(2,17-15-25(31)28(23)4)22(20)14-16-27(21,24)3/h19-24H,5-18H2,1-4H3/t20-,21-,22-,23+,24-,26+,27-/m0/s1
Standard InChI Key: AAPWPJPYGFXASA-YXRHCOCTSA-N
Associated Targets(Human)
3-keto-steroid reductase 330 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: 430.68 | Molecular Weight (Monoisotopic): 430.3559 | AlogP: 5.65 | #Rotatable Bonds: 8 |
| Polar Surface Area: 40.62 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.92 | CX LogD: 4.92 |
| Aromatic Rings: 0 | Heavy Atoms: 31 | QED Weighted: 0.37 | Np Likeness Score: 1.12 |
References
| 1. Bellavance E, Luu-The V, Poirier D.. (2009) Potent and selective steroidal inhibitors of 17beta-hydroxysteroid dehydrogenase type 7, an enzyme that catalyzes the reduction of the key hormones estrone and dihydrotestosterone., 52 (23): [PMID:19772289] [10.1021/jm900921c] |
Source
Source(1):