| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3808949
Max Phase: Preclinical
Molecular Formula: C30H36N6O4
Molecular Weight: 544.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCNC(=O)NCCCNC(=O)c1ccc(N2CCN(c3ccccc3C)CC2)c(NC(=O)c2ccco2)c1
Standard InChI: InChI=1S/C30H36N6O4/c1-3-13-32-30(39)33-15-7-14-31-28(37)23-11-12-26(24(21-23)34-29(38)27-10-6-20-40-27)36-18-16-35(17-19-36)25-9-5-4-8-22(25)2/h3-6,8-12,20-21H,1,7,13-19H2,2H3,(H,31,37)(H,34,38)(H2,32,33,39)
Standard InChI Key: DIBJMGVLDGKHAX-UHFFFAOYSA-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: 544.66 | Molecular Weight (Monoisotopic): 544.2798 | AlogP: 3.77 | #Rotatable Bonds: 11 |
| Polar Surface Area: 118.95 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.50 | CX Basic pKa: 3.48 | CX LogP: 3.26 | CX LogD: 3.26 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.22 | Np Likeness Score: -1.66 |
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):