| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4169891
Max Phase: Preclinical
Molecular Formula: C35H37F6N5O5
Molecular Weight: 721.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(F)cc([C@H](Cn2c(=O)c(N3CCN(Cc4ccc(C(F)(F)F)o4)CC3)c(C)n(Cc3c(F)cccc3F)c2=O)NCCCC(=O)O)c1
Standard InChI: InChI=1S/C35H37F6N5O5/c1-21-15-23(17-24(36)16-21)29(42-10-4-7-31(47)48)20-46-33(49)32(22(2)45(34(46)50)19-26-27(37)5-3-6-28(26)38)44-13-11-43(12-14-44)18-25-8-9-30(51-25)35(39,40)41/h3,5-6,8-9,15-17,29,42H,4,7,10-14,18-20H2,1-2H3,(H,47,48)/t29-/m0/s1
Standard InChI Key: GZTDNNCBRGJPBF-LJAQVGFWSA-N
Associated Targets(Human)
Gonadotropin-releasing hormone receptor 3398 Activities
Cytochrome P450 3A4 53859 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Gonadotropin-releasing hormone receptor 16 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Gonadotropin-releasing hormone receptor 1829 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 721.70 | Molecular Weight (Monoisotopic): 721.2699 | AlogP: 5.22 | #Rotatable Bonds: 13 |
| Polar Surface Area: 112.95 | Molecular Species: ZWITTERION | HBA: 9 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.61 | CX Basic pKa: 8.80 | CX LogP: 2.75 | CX LogD: 2.75 |
| Aromatic Rings: 4 | Heavy Atoms: 51 | QED Weighted: 0.14 | Np Likeness Score: -1.07 |
References
| 1. Kim SM, Lee M, Lee SY, Lee SM, Kim EJ, Kim JS, Ann J, Lee J, Lee J.. (2018) Synthesis and biological evaluation of 3-(2-aminoethyl) uracil derivatives as gonadotropin-releasing hormone (GnRH) receptor antagonists., 145 [PMID:29335207] [10.1016/j.ejmech.2017.12.095] |
Source
Source(1):