| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1078002
Max Phase: Preclinical
Molecular Formula: C33H58N2O
Molecular Weight: 498.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCN(CC1CCCCC1)[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/C33H58N2O/c1-5-6-7-8-12-23-35(24-25-13-10-9-11-14-25)30-18-16-27-26-15-17-29-32(2,22-20-31(36)34(29)4)28(26)19-21-33(27,30)3/h25-30H,5-24H2,1-4H3/t26-,27-,28-,29+,30-,32+,33-/m0/s1
Standard InChI Key: BEZMTHZKZJBCGZ-YEVFNJRWSA-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: 498.84 | Molecular Weight (Monoisotopic): 498.4549 | AlogP: 8.07 | #Rotatable Bonds: 9 |
| Polar Surface Area: 23.55 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 11.75 | CX LogP: 7.86 | CX LogD: 4.41 |
| Aromatic Rings: 0 | Heavy Atoms: 36 | QED Weighted: 0.30 | Np Likeness Score: 0.65 |
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):