ID: ALA1080041
Chembl Id: CHEMBL1080041
PubChem CID: 44597518
Max Phase: Preclinical
Molecular Formula: C27H48N2O
Molecular Weight: 416.69
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCN(C)[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/C27H48N2O/c1-6-7-8-9-10-19-28(4)23-14-12-21-20-11-13-24-27(3,18-16-25(30)29(24)5)22(20)15-17-26(21,23)2/h20-24H,6-19H2,1-5H3/t20-,21-,22-,23-,24+,26-,27+/m0/s1
Standard InChI Key: NLFGKFYJKFIZBY-QJDMKIOZSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 416.69 | Molecular Weight (Monoisotopic): 416.3767 | AlogP: 6.12 | #Rotatable Bonds: 7 |
| Polar Surface Area: 23.55 | Molecular Species: BASE | HBA: 2 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.79 | CX LogP: 5.74 | CX LogD: 2.60 |
| Aromatic Rings: ┄ | Heavy Atoms: 30 | QED Weighted: 0.47 | Np Likeness Score: 0.97 |
| 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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