ID: ALA1077402
Chembl Id: CHEMBL1077402
PubChem CID: 44597849
Max Phase: Preclinical
Molecular Formula: C33H56N2O2
Molecular Weight: 512.82
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCN(C(=O)C1CCCCC1)[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/C33H56N2O2/c1-5-6-7-8-12-23-35(31(37)24-13-10-9-11-14-24)29-18-16-26-25-15-17-28-32(2,22-20-30(36)34(28)4)27(25)19-21-33(26,29)3/h24-29H,5-23H2,1-4H3/t25-,26-,27-,28+,29-,32+,33-/m0/s1
Standard InChI Key: HXWREOMDBLYDAZ-QPBKRSJUSA-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: 512.82 | Molecular Weight (Monoisotopic): 512.4342 | AlogP: 7.60 | #Rotatable Bonds: 8 |
| Polar Surface Area: 40.62 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.26 | CX LogP: 7.08 | CX LogD: 7.08 |
| Aromatic Rings: ┄ | Heavy Atoms: 37 | QED Weighted: 0.31 | Np Likeness Score: 0.54 |
| 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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