ID: ALA1079513
Chembl Id: CHEMBL1079513
PubChem CID: 46882311
Max Phase: Preclinical
Molecular Formula: C29H50N2O2
Molecular Weight: 458.73
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCN(C=O)C1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C29H50N2O2/c1-4-5-6-7-8-9-10-11-20-31(21-32)26-15-13-23-22-12-14-25-28(2,19-17-27(33)30-25)24(22)16-18-29(23,26)3/h21-26H,4-20H2,1-3H3,(H,30,33)/t22-,23-,24-,25+,26?,28+,29-/m0/s1
Standard InChI Key: USDROKUHLIYYNJ-QJCRBIJESA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 458.73 | Molecular Weight (Monoisotopic): 458.3872 | AlogP: 6.48 | #Rotatable Bonds: 11 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 6.03 | CX LogD: 6.03 |
| Aromatic Rings: ┄ | Heavy Atoms: 33 | QED Weighted: 0.28 | Np Likeness Score: 1.04 |
| 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] |
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