ID: ALA3108973
Chembl Id: CHEMBL3108973
PubChem CID: 76324814
Max Phase: Preclinical
Molecular Formula: C26H46N2O
Molecular Weight: 402.67
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCN(C)[C@H]1CC[C@H]2C3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C26H46N2O/c1-5-6-7-8-9-18-28(4)23-13-11-20-19-10-12-22-25(2,17-15-24(29)27-22)21(19)14-16-26(20,23)3/h19-23H,5-18H2,1-4H3,(H,27,29)/t19?,20-,21-,22+,23-,25+,26-/m0/s1
Standard InChI Key: KUWNYQSGXDSFCP-KJYHSDFKSA-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: 402.67 | Molecular Weight (Monoisotopic): 402.3610 | AlogP: 5.78 | #Rotatable Bonds: 7 |
| Polar Surface Area: 32.34 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.79 | CX LogP: 5.52 | CX LogD: 2.37 |
| Aromatic Rings: ┄ | Heavy Atoms: 29 | QED Weighted: 0.55 | Np Likeness Score: 0.99 |
| 1. Maltais R, Ayan D, Trottier A, Barbeau X, Lagüe P, Bouchard JE, Poirier D.. (2014) Discovery of a non-estrogenic irreversible inhibitor of 17β-hydroxysteroid dehydrogenase type 1 from 3-substituted-16β-(m-carbamoylbenzyl)-estradiol derivatives., 57 (1): [PMID:24328103] [10.1021/jm401639v] |
Source(1):
