ID: ALA1078083
Chembl Id: CHEMBL1078083
PubChem CID: 46882638
Max Phase: Preclinical
Molecular Formula: C30H54N2O
Molecular Weight: 458.78
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCN(CCCC)[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/C30H54N2O/c1-6-8-10-11-12-22-32(21-9-7-2)27-16-14-24-23-13-15-26-29(3,20-18-28(33)31(26)5)25(23)17-19-30(24,27)4/h23-27H,6-22H2,1-5H3/t23-,24-,25-,26+,27-,29+,30-/m0/s1
Standard InChI Key: XCLQKBBNQSHBBS-FIJRJSPOSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 458.78 | Molecular Weight (Monoisotopic): 458.4236 | AlogP: 7.29 | #Rotatable Bonds: 10 |
| 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: 11.40 | CX LogP: 7.07 | CX LogD: 3.68 |
| Aromatic Rings: ┄ | Heavy Atoms: 33 | QED Weighted: 0.32 | Np Likeness Score: 0.80 |
| 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(1):
