| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3809644
Max Phase: Preclinical
Molecular Formula: C31H37N5O4
Molecular Weight: 543.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1N1CCN(c2ccc(C(=O)N[C@H]3CCC[C@H](O)C3)cc2NC(=O)c2coc(C3CC3)n2)CC1
Standard InChI: InChI=1S/C31H37N5O4/c1-20-5-2-3-8-27(20)35-13-15-36(16-14-35)28-12-11-22(29(38)32-23-6-4-7-24(37)18-23)17-25(28)33-30(39)26-19-40-31(34-26)21-9-10-21/h2-3,5,8,11-12,17,19,21,23-24,37H,4,6-7,9-10,13-16,18H2,1H3,(H,32,38)(H,33,39)/t23-,24-/m0/s1
Standard InChI Key: ROUHJDSXZMCIMV-ZEQRLZLVSA-N
Associated Targets(Human)
Follicle stimulating hormone receptor 234 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 543.67 | Molecular Weight (Monoisotopic): 543.2846 | AlogP: 4.47 | #Rotatable Bonds: 7 |
| Polar Surface Area: 110.94 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.08 | CX Basic pKa: 3.48 | CX LogP: 4.07 | CX LogD: 4.07 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.40 | Np Likeness Score: -0.99 |
References
| 1. Abdel-Magid AF.. (2016) Targeting the Follicle Stimulating Hormone Receptor (FSHR) To Treat Fertility Disorders., 7 (4): [PMID:27096038] [10.1021/acsmedchemlett.6b00082] |
Source
Source(1):